Cargo Recognition of Nesprin-2 by the Dynein Adapter Bicaudal D2 for a Nuclear Positioning Pathway That Is Important for Brain Development.
The 3 matches
- [1] § Materials and Methods › Structure Predictions ↔ beta/RoseTTAFold.ipynb, lines 1–125 · score 0.57 · ColabFold, Google Colab, structure predictions, ID, Notebook, template
- [2] § Materials and Methods › Structure Predictions ↔ colabfold/citations.py, lines 1–60 · score 0.57 · ColabFold, structure predictions, AlphaFold, server, molecules, sequence
- [3] § Results › A Structural Model of the Minimal Nesprin-2/BicD2 Complex with a PAE Score in the High Confidence Range Was Obtained Using AlphaFold ↔ beta/AlphaFold2_advanced.ipynb, lines 231–299 · score 0.54 · ranking models, pLDDT, predicted structure, metric, alpha, residue
Paper
Loaded from Europe PMC by your browser, not stored by OSCR: doi.org · Europe PMC
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The authors' code
Jupyter notebook · 300 lines · 11 KB · MIT · 1 match
- # %% [markdown]
- # <a href="https://colab.research.google.com/github/sokrypton/ColabFold/blob/main/beta/RoseTTAFold.ipynb" target="_parent"><img src="https://colab.research.google.com/assets/colab-badge.svg" alt="Open In Colab"/></a>
- # %% [markdown]
- # # RoseTTAFold w/ PyRosetta
- #
- # **Limitations**
- # - This notebook disables a few aspects (templates) of the full rosettafold pipeline.
- # - For best resuls use the [full pipeline](https://github.com/RosettaCommons/RoseTTAFold) or [Robetta webserver](https://robetta.bakerlab.org/)!
- # - For a typical Google-Colab session, with a `16G-GPU`, the max total length is **700 residues**. Sometimes a `12G-GPU` is assigned, in which case the max length is lower.
- #
- # For other related notebooks see [ColabFold](https://github.com/sokrypton/ColabFold)
- # %%
- #@title ##Install and import libraries
- if "PAPERMILL_INPUT_PATH" not in dir():
- #@markdown This step will take 2+ mins (6min PyRosetta, 2min RoseTTAFold)
- use_pyrosetta = False #@param {type:"boolean"}
- #@markdown - Use PyRosetta for structure prediction. To do so you'll need to get a [PyRosetta License](https://els2.comotion.uw.edu/product/pyrosetta) (free for academic use).
- #@markdown Once you obtain license, enter the username and password below.
- username = '' #@param {type:"string"}
- username.strip().lower()
- password = '' #@param {type:"string"}
- import os
- import subprocess
- import hashlib
- import sys
- from IPython.utils import io
- try:
- from google.colab import files
- except:
- from IPython.core.magic import register_line_magic
- @register_line_magic
- def tensorflow_version(line):
- pass
- pass
- if use_pyrosetta:
- # Thanks Matteo Ferla for password check
- hashed_username = hashlib.sha256(username.encode()).hexdigest()
- hashed_password = hashlib.sha256(password.encode()).hexdigest()
- expected_hashed_username = 'cf6f296b8145262b22721e52e2edec13ce57af8c6fc990c8ae1a4aa3e50ae40e'
- expected_hashed_password = '45066dd976d8bf0c05dc8dd4d58727945c3437e6eb361ba9870097968db7a0da'
- msg = 'Error: username or password is incorrect.'
- assert hashed_username == expected_hashed_username, msg
- assert hashed_password == expected_hashed_password, msg
- dist = subprocess.check_output(['lsb_release', '-is']).strip()
- if dist == "Ubuntu":
- dist = "ubuntu"
- else:
- dist = "linux"
- pyrosetta_path = f"PyRosetta4.Release.python37.{dist}.release-306"
- if not os.path.isdir(pyrosetta_path):
- print("installing pyRosetta - 6 mins")
- with io.capture_output() as captured:
- !wget --show-progress --user {username} --password {password} https://graylab.jhu.edu/download/PyRosetta4/archive/release/PyRosetta4.Release.python37.{dist}/{pyrosetta_path}.tar.bz2 -O - | tar -xj
- !pip install -e {pyrosetta_path}/setup/
- if not os.path.isdir("RoseTTAFold"):
- print("installing RoseTTAFold - 2 mins")
- with io.capture_output() as captured:
- # extra functionality
- !wget -qnc https://raw.githubusercontent.com/sokrypton/ColabFold/main/beta/colabfold.py
- # download model
- !git clone https://github.com/RosettaCommons/RoseTTAFold.git
- !wget -qnc https://raw.githubusercontent.com/sokrypton/ColabFold/main/beta/RoseTTAFold__network__Refine_module.patch
- !patch -u RoseTTAFold/network/Refine_module.py -i RoseTTAFold__network__Refine_module.patch
- # download model params
- !wget -qnc https://files.ipd.uw.edu/pub/RoseTTAFold/weights.tar.gz
- !tar -xf weights.tar.gz
- !rm weights.tar.gz
- # download scwrl4 (for adding sidechains)
- # http://dunbrack.fccc.edu/SCWRL3.php
- # Thanks Roland Dunbrack!
- !wget -qnc https://files.ipd.uw.edu/krypton/TrRosetta/scwrl4.zip
- !unzip -qqo scwrl4.zip
- # install libraries
- !pip install -q dgl-cu113 -f https://data.dgl.ai/wheels/repo.html
- !pip install -q torch-scatter -f https://pytorch-geometric.com/whl/torch-1.11.0+cu113.html
- !pip install -q torch-sparse -f https://pytorch-geometric.com/whl/torch-1.11.0+cu113.html
- !pip install -q torch-geometric
- !pip install -q py3Dmol
- !wget https://openstructure.org/static/lddt-linux.zip -O lddt.zip
- !unzip -d ./RoseTTAFold/lddt -j lddt.zip
- with io.capture_output() as captured:
- sys.path.append('./RoseTTAFold/network')
- import predict_e2e, predict_pyRosetta
- from parsers import parse_a3m
- import colabfold as cf
- import py3Dmol
- import numpy as np
- import matplotlib.pyplot as plt
- def get_bfactor(pdb_filename):
- bfac = []
- for line in open(pdb_filename,"r"):
- if line[:4] == "ATOM":
- bfac.append(float(line[60:66]))
- return np.array(bfac)
- def set_bfactor(pdb_filename, bfac):
- I = open(pdb_filename,"r").readlines()
- O = open(pdb_filename,"w")
- for line in I:
- if line[0:6] == "ATOM ":
- seq_id = int(line[22:26].strip()) - 1
- O.write(f"{line[:60]}{bfac[seq_id]:6.2f}{line[66:]}")
- O.close()
- def do_scwrl(inputs, outputs, exe="./scwrl4/Scwrl4"):
- subprocess.run([exe,"-i",inputs,"-o",outputs,"-h"],
- stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL)
- bfact = get_bfactor(inputs)
- set_bfactor(outputs, bfact)
- return bfact
- # %%
- #@markdown ##Input Sequence
- if "PAPERMILL_INPUT_PATH" not in dir():
- sequence = "PIAQIHILEGRSDEQKETLIREVSEAISRSLDAPLTSVRVIITEMAKGHFGIGGELASK" #@param {type:"string"}
- jobname = "test" #@param {type:"string"}
- sequence = sequence.translate(str.maketrans('', '', ' \n\t')).upper()
- jobname = jobname+"_"+cf.get_hash(sequence)[:5]
- # %%
- #@title Search against genetic databases
- if "PAPERMILL_INPUT_PATH" not in dir():
- #@markdown ---
- msa_method = "mmseqs2" #@param ["mmseqs2","single_sequence","custom_a3m"]
- #@markdown - `mmseqs2` - FAST method from [ColabFold](https://github.com/sokrypton/ColabFold)
- #@markdown - `single_sequence` - use single sequence input (not recommended, unless a *denovo* design and you dont expect to find any homologous sequences)
- #@markdown - `custom_a3m` Upload custom MSA (a3m format)
- # tmp directory
- prefix = cf.get_hash(sequence)
- os.makedirs('tmp', exist_ok=True)
- prefix = os.path.join('tmp',prefix)
- os.makedirs(jobname, exist_ok=True)
- if msa_method == "mmseqs2":
- if "PAPERMILL_INPUT_PATH" not in dir():
- host_url="https://a3m.mmseqs.com"
- a3m_lines = cf.run_mmseqs2(sequence, prefix, filter=True, host_url=host_url)
- with open(f"{jobname}/msa.a3m","w") as a3m:
- a3m.write(a3m_lines)
- elif msa_method == "single_sequence":
- with open(f"{jobname}/msa.a3m","w") as a3m:
- a3m.write(f">{jobname}\n{sequence}\n")
- elif msa_method == "custom_a3m":
- if "PAPERMILL_INPUT_PATH" not in dir():
- print("upload custom a3m")
- msa_dict = files.upload()
- lines = msa_dict[list(msa_dict.keys())[0]].decode().splitlines()
- a3m_lines = []
- for line in lines:
- line = line.replace("\x00","")
- if len(line) > 0 and not line.startswith('#'):
- a3m_lines.append(line)
- with open(f"{jobname}/msa.a3m","w") as a3m:
- a3m.write("\n".join(a3m_lines))
- else:
- import shutil
- shutil.copy(a3m_file, f"{jobname}/msa.a3m")
- msa_all = parse_a3m(f"{jobname}/msa.a3m")
- msa_arr = np.unique(msa_all,axis=0)
- total_msa_size = len(msa_arr)
- if msa_method == "mmseqs2":
- print(f'\n{total_msa_size} Sequences Found in Total (after filtering)\n')
- else:
- print(f'\n{total_msa_size} Sequences Found in Total\n')
- if total_msa_size > 1:
- plt.figure(figsize=(8,5),dpi=100)
- plt.title("Sequence coverage")
- seqid = (msa_all[0] == msa_arr).mean(-1)
- seqid_sort = seqid.argsort()
- non_gaps = (msa_arr != 20).astype(float)
- non_gaps[non_gaps == 0] = np.nan
- plt.imshow(non_gaps[seqid_sort]*seqid[seqid_sort,None],
- interpolation='nearest', aspect='auto',
- cmap="rainbow_r", vmin=0, vmax=1, origin='lower',
- extent=(0, msa_arr.shape[1], 0, msa_arr.shape[0]))
- plt.plot((msa_arr != 20).sum(0), color='black')
- plt.xlim(0,msa_arr.shape[1])
- plt.ylim(0,msa_arr.shape[0])
- plt.colorbar(label="Sequence identity to query",)
- plt.xlabel("Positions")
- plt.ylabel("Sequences")
- plt.savefig(f"{jobname}/msa_coverage.png", bbox_inches = 'tight')
- plt.show()
- # %%
- %tensorflow_version 1.x
- #@title ## Run RoseTTAFold
- # load model
- if "rosettafold" not in dir():
- if use_pyrosetta:
- rosettafold = predict_pyRosetta.Predictor(model_dir="weights")
- else:
- rosettafold = predict_e2e.Predictor(model_dir="weights")
- # make prediction using model
- if use_pyrosetta:
- if not os.path.isfile(f"{jobname}/pred.npz"):
- print("running RoseTTAFold")
- rosettafold.predict(f"{jobname}/msa.a3m",f"{jobname}/pred")
- else:
- if not os.path.isfile(f"{jobname}/pred.pdb"):
- print("running RoseTTAFold")
- rosettafold.predict(f"{jobname}/msa.a3m",f"{jobname}/pred")
- if not os.path.isfile(f"{jobname}/pred.fasta"):
- with open(f"{jobname}/pred.fasta","w") as out:
- out.write(f">pred\n{sequence}\n")
- if use_pyrosetta:
- CPU = max(1, len(os.sched_getaffinity(0)))
- pyrosetta_script = "./RoseTTAFold/folding/RosettaTR.py"
- if not os.path.isfile(f"{jobname}/model/model_1.crderr.pdb"):
- print("running PyRosetta")
- with open(f"{jobname}/job_list","w") as job_list:
- for m in [0,1,2]:
- for p in [0.05,0.15,0.25,0.35,0.45]:
- pdb_out = f"{jobname}/model_{m}_{p}.pdb"
- opt = f"--roll -r 3 -pd {p} -m {m} -sg 7,3"
- if not os.path.isfile(pdb_out):
- job_list.write(f"python -u {pyrosetta_script} {opt} {jobname}/pred.npz {jobname}/pred.fasta {pdb_out}\n")
- os.system(f"cat {jobname}/job_list | tr '\\n' '\\0' | xargs -0 -L 1 -P {CPU} -I % sh -c '%'")
- print("ranking models using DAN")
- dan_script = "./RoseTTAFold/DAN-msa/ErrorPredictorMSA.py"
- dan_pick_script = "./RoseTTAFold/DAN-msa/pick_final_models.div.py"
- os.system(f"python {dan_script} --roll -p {CPU} {jobname}/pred.npz {jobname} {jobname}")
- os.system(f"python {dan_pick_script} {jobname} {jobname}/model {CPU}")
- plddt = get_bfactor(f"{jobname}/model/model_1.crderr.pdb")
- else:
- # pack sidechains using Scwrl4
- plddt = do_scwrl(f"{jobname}/pred.pdb",f"{jobname}/pred.scwrl.pdb")
- print(f"Predicted LDDT: {plddt.mean()}")
- plt.figure(figsize=(8,5),dpi=100)
- plt.plot(plddt)
- plt.xlabel("positions")
- plt.ylabel("plddt")
- plt.ylim(0,1)
- plt.savefig(f"{jobname}/plddt.png", bbox_inches = 'tight')
- plt.show()
- # %%
- #@title Display 3D structure {run: "auto"}
- color = "lDDT" #@param ["chain", "lDDT", "rainbow"]
- show_sidechains = False #@param {type:"boolean"}
- show_mainchains = False #@param {type:"boolean"}
- if use_pyrosetta:
- cf.show_pdb(f"{jobname}/model/model_1.crderr.pdb", show_sidechains, show_mainchains, color, chains=1, vmin=0.5, vmax=0.9).show()
- else:
- cf.show_pdb(f"{jobname}/pred.scwrl.pdb", show_sidechains, show_mainchains, color, chains=1, vmin=0.5, vmax=0.9).show()
- if color == "lDDT": cf.plot_plddt_legend().show()
- # %%
- #@title Download prediction
- #@markdown Once this cell has been executed, a zip-archive with
- #@markdown the obtained prediction will be automatically downloaded
- #@markdown to your computer.
- # add settings file
- settings_path = f"{jobname}/settings.txt"
- with open(settings_path, "w") as text_file:
- text_file.write(f"method=RoseTTAFold\n")
- text_file.write(f"sequence={sequence}\n")
- text_file.write(f"msa_method={msa_method}\n")
- text_file.write(f"use_templates=False\n")
- # --- Download the predictions ---
- !zip -q -r {jobname}.zip {jobname}
- try:
- files.download(f'{jobname}.zip')
- except:
- pass
RoseTTAFold.ipynb at commit efbf31c, under MIT · at the source
Overview
- Department of Chemistry, Binghamton University, PO Box 6000, Binghamton, New York 13902, United States
- Department of Molecular Physiology and Biophysics, University of Vermont, Burlington, Vermont 05405, United States
Abstract
Nesprin-2 and its paralog Nesprin-1 are subunits of LINC complexes that are essential for brain development. To position the nucleus for neuronal migration, Nesprin-2 interacts with the motors kinesin-1 and dynein, which are recruited by the adapter Bicaudal D2 (BicD2), but the molecular details of these interactions are elusive. Here, structural models of minimal Nesprin-2/
Reproduced under the paper's license (CC BY), from the paper cited above.
Repository
Its files are read in the Code ↔ Paper reader above, with 3 matches between paragraphs and lines of code.
sokrypton/colabfold
efbf31c37cedb38cd09c69c1b991910a9866480e, 19 September 2026Availability: 1 check, the latest on 27 September 2026: the link answers
- 27 September 2026: the link answers
64 files
- AlphaFold2.ipynb, Jupyter, 498 lines
- AlphaFold3_of3.ipynb, Jupyter, 554 lines
- BioEmu.ipynb, Jupyter, 390 lines
- Boltz1.ipynb, Jupyter, 258 lines
- ColabFold2_preview.ipynb
, Jupyter, 666 lines - ESMFold.ipynb, Jupyter, 265 lines
- MsaServer/
restart-systemd.sh , Shell, 5 lines - MsaServer/
setup-and-start-local.sh , Shell, 111 lines - RoseTTAFold.ipynb, Jupyter, 213 lines
- RoseTTAFold2.ipynb, Jupyter, 411 lines
- batch/
AlphaFold2_batch.ipynb , Jupyter, 180 lines - beta/
AlphaFold2_advanced.ipyn , Jupyter, 615 lines, 1 matchb - beta/
AlphaFold2_advanced_beta , Jupyter, 7 lines.ipynb - beta/
AlphaFold2_advanced_old. , Jupyter, 1,021 linesipynb - beta/
AlphaFold2_complexes.ipy , Jupyter, 514 linesnb - beta/
AlphaFold_wJackhmmer.ipy , Jupyter, 697 linesnb - beta/
Alphafold_single.ipynb , Jupyter, 207 lines - beta/
ESMFold.ipynb , Jupyter, 385 lines - beta/
ESMFold_advanced.ipynb , Jupyter, 496 lines - beta/
ESMFold_api.ipynb , Jupyter, 104 lines - beta/
RoseTTAFold.ipynb , Jupyter, 300 lines, 1 match - beta/
RoseTTAFold_install.sh , Shell, 5 lines - beta/
RoseTTAFold_run.sh , Shell, 26 lines - beta/
alphafold_output_at_each , Jupyter, 152 lines_recycle.ipynb - beta/
colabfold.py , Python, 711 lines - beta/
colabfold_alphafold.py , Python, 821 lines - beta/
convert_256_to_384_rep.i , Jupyter, 39 linespynb - beta/
omegafold.ipynb , Jupyter, 167 lines - beta/
omegafold_hacks.ipynb , Jupyter, 206 lines - beta/
pairmsa.py , Python, 237 lines - beta/
relax_amber.ipynb , Jupyter, 154 lines - colabfold/
__init__.py , Python, 1 line - colabfold/
alphafold/ , Python, 1 line__init__.py - colabfold/
alphafold/ , Python, 435 linesextra_ptm.py - colabfold/
alphafold/ , Python, 98 linesipsae.py - colabfold/
alphafold/ , Python, 277 linesmodels.py - colabfold/
alphafold/ , Python, 44 linesmsa.py - colabfold/
batch.py , Python, 2,364 lines - colabfold/
citations.py , Python, 160 lines, 1 match - colabfold/
colabfold.py , Python, 831 lines - colabfold/
download.py , Python, 140 lines - colabfold/
input.py , Python, 414 lines - colabfold/
mmseqs/ , Python, 1 line__init__.py - colabfold/
mmseqs/ , Python, 63 linesmerge_and_split_msas.py - colabfold/
mmseqs/ , Python, 640 linessearch.py - colabfold/
mmseqs/ , Python, 55 linessplit_msas.py - colabfold/
pdb.py , Python, 69 lines - colabfold/
plot.py , Python, 158 lines - colabfold/
relax.py , Python, 108 lines - colabfold/
utils.py , Python, 406 lines - colabfold_search.sh, Shell, 68 lines
- setup_databases.sh, Shell, 218 lines
- tests/
__init__.py , Python, 1 line - tests/
mock.py , Python, 230 lines - tests/
reindent_ipynb.py , Python, 8 lines - tests/
test_colabfold.py , Python, 510 lines - tests/
test_msa.py , Python, 40 lines - tests/
test_utils.py , Python, 141 lines - utils/
convert_deepfold_weights , Python, 9 lines.py - utils/
plot_scores.ipynb , Jupyter, 28 lines - verbose/
alphafold_noTemplates_no , Jupyter, 267 linesMD.ipynb - verbose/
alphafold_noTemplates_ye , Jupyter, 323 linessMD.ipynb - LICENSE, License, 21 lines
- README.md, Text, 293 lines
Tracing map
Proposed by the machine: these links were found in the paper and verified at the source, without human review. The map will receive a Zenodo DOI once one of the paper's authors has validated it with their ORCID.
What the map holds:
- 1 repository of the authors' code, each at its verified commit, with its license and how the link was found in the paper;
- 62 scripts, each with its path and the digest of its content;
- 3 matches between paragraphs of the paper and lines of the code (method lexical-v1);
- neither the text of the paper nor the code itself.
Its JSON (tracing-map.json) is deposited on Zenodo with its DOI once the map is validated.
Data
No dataset and no data link were found in the paper.
Versions
The history of this record: each version stored by the harvester or made by a correction of its authors or of the maintainers of its code, and what changed in its facts. The texts of the paper (its abstract, its availability statements) are not part of it; versions that changed only those are not listed.
Version 1, 30 September 2026: the first record
Recorded: type, language, journal, volume, issue, pages, dates, 8 authors, 12 MeSH terms, 4 funders, 72 references.
Cite
This paper
Rodriguez Castro, E. D., Putta, S., Ali, M. Y., Garcia Martin, J. M., Zhao, X., Sylvain, S., Trybus, K. M., & Solmaz, S. R. (2026). Cargo Recognition of Nesprin-2 by the Dynein Adapter Bicaudal D2 for a Nuclear Positioning Pathway That Is Important for Brain Development. Biochemistry, 65(6), 717-731. https://
BibTeX
@article{rodriguezcastro
author = {Rodriguez Castro, Estrella D and Putta, Sivasankar and Ali, M Yusuf and Garcia Martin, Jose M and Zhao, Xiaoxin and Sylvain, Samantha and Trybus, Kathleen M and Solmaz, Sozanne R},
title = {{Cargo Recognition of Nesprin-2 by the Dynein Adapter Bicaudal D2 for a Nuclear Positioning Pathway That Is Important for Brain Development}},
journal = {Biochemistry},
year = {2026},
month = mar,
volume = {65},
number = {6},
pages = {717--731},
publisher = {American Chemical Society},
issn = {0006-2960},
doi = {10.1021/
url = {https://
pmid = {41770881},
pmcid = {PMC13001094}
}
RIS
TY - JOUR
AU - Rodriguez Castro, Estrella D
AU - Putta, Sivasankar
AU - Ali, M Yusuf
AU - Garcia Martin, Jose M
AU - Zhao, Xiaoxin
AU - Sylvain, Samantha
AU - Trybus, Kathleen M
AU - Solmaz, Sozanne R
TI - Cargo Recognition of Nesprin-2 by the Dynein Adapter Bicaudal D2 for a Nuclear Positioning Pathway That Is Important for Brain Development
T2 - Biochemistry
J2 - Biochemistry
PY - 2026
DA - 2026/
VL - 65
IS - 6
SP - 717
EP - 731
SN - 0006-2960
PB - American Chemical Society
DO - 10.1021/
UR - https://
LA - en
ER -
CSL-JSON
{
"id": "10.1021/
"type": "article-journal",
"title": "Cargo Recognition of Nesprin-2 by the Dynein Adapter Bicaudal D2 for a Nuclear Positioning Pathway That Is Important for Brain Development",
"container-title": "Biochemistry",
"author": [
{
"family": "Rodriguez Castro",
"given": "Estrella D"
},
{
"family": "Putta",
"given": "Sivasankar"
},
{
"family": "Ali",
"given": "M Yusuf"
},
{
"family": "Garcia Martin",
"given": "Jose M"
},
{
"family": "Zhao",
"given": "Xiaoxin"
},
{
"family": "Sylvain",
"given": "Samantha"
},
{
"family": "Trybus",
"given": "Kathleen M"
},
{
"family": "Solmaz",
"given": "Sozanne R"
}
],
"container-title-short":
"volume": "65",
"issue": "6",
"page": "717-731",
"DOI": "10.1021/
"PMID": "41770881",
"PMCID": "PMC13001094",
"ISSN": "0006-2960",
"publisher": "American Chemical Society",
"URL": "https://
"language": "en",
"issued": {
"date-parts": [
[
2026,
3,
2
]
]
}
}
The tracing map gets a citation of its own once an author has validated it and it has a DOI.
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