1W6J

Structure of human OSC in complex with Ro 48-8071

PDB DOI: https://doi.org/10.2210/pdb1W6J/pdb

Classification: ISOMERASE
Organism(s): Homo sapiens
Expression System: Komagataella pastoris
Mutation(s): No

Deposited: 2004-08-18 Released: 2004-10-29
Deposition Author(s): Thoma, R., Schulz-Gasch, T., D'Arcy, B., Benz, J., Aebi, J., Dehmlow, H., Hennig, M., Ruf, A.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.20 Å
R-Value Free: 0.199
R-Value Work: 0.170
R-Value Observed: 0.171

wwPDB Validation 3D Report Full Report

This is version 1.3 of the entry. See complete history.

Macromolecule Content

Total Structure Weight: 84.93 kDa
Atom Count: 6,330
Modelled Residue Count: 727
Deposited Residue Count: 732
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
LANOSTEROL SYNTHASE	A	732	Homo sapiens	Mutation(s): 0 EC: 5.4.99.7
UniProt & NIH Common Fund Data Resources
Find proteins for P48449 (Homo sapiens) Explore P48449 Go to UniProtKB: P48449
PHAROS: P48449 GTEx: ENSG00000160285
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P48449
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
R71 Query on R71 Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A]	B [auth A]	[4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE C₂₃ H₂₇ Br F N O₂ CMYCCJYVZIMDFU-UHFFFAOYSA-N		Interactions Focus chain B [auth A]
BOG Query on BOG Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain C [auth A] SDF format, chain F [auth A] MOL2 format, chain E [auth A] MOL2 format, chain C [auth A] MOL2 format, chain F [auth A]	C [auth A], E [auth A], F [auth A]	octyl beta-D-glucopyranoside C₁₄ H₂₈ O₆ HEGSGKPQLMEBJL-RKQHYHRCSA-N		Interactions Focus chain C [auth A] Focus chain E [auth A] Focus chain F [auth A]
C14 Query on C14 Download Ideal Coordinates CCD File SDF format, chain D [auth A] MOL2 format, chain D [auth A]	D [auth A]	TETRADECANE C₁₄ H₃₀ BGHCVCJVXZWKCC-UHFFFAOYSA-N		Interactions Focus chain D [auth A]

Binding Affinity Annotations
ID	Source	Binding Affinity
R71	BindingDB: 1W6J	IC50: min: 5.7, max: 223.87 (nM) from 5 assay(s)
R71	PDBBind: 1W6J	IC50: 6.5 (nM) from 1 assay(s)

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.20 Å
R-Value Free: 0.199
R-Value Work: 0.170
R-Value Observed: 0.171
Space Group: C 2 2 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 189.915	α = 90
b = 202.424	β = 90
c = 62.638	γ = 90

Software Package:

Software Name	Purpose
REFMAC	refinement
DENZO	data reduction
SCALEPACK	data scaling
MOLREP	phasing

Structure Validation

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Entry History

Deposition Data

Released Date: 2004-10-29

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2004-10-29
Type: Initial release
Version 1.1: 2013-11-20
Changes: Derived calculations, Non-polymer description, Other, Version format compliance
Version 1.2: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Derived calculations, Structure summary
Version 1.3: 2023-12-13
Changes: Data collection, Database references, Refinement description, Structure summary

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Deposit Data

Help and Resources

1W6J

Structure of human OSC in complex with Ro 48-8071

Entity ID: 1

UniProt & NIH Common Fund Data Resources

Entity Groups

Sequence Annotations

Expand

Experimental Data

Structure Validation

Deposition Data

Revision History (Full details and data files)