3QZ1

Crystal Structure of Bovine Steroid of 21-hydroxylase (P450c21)

PDB DOI: https://doi.org/10.2210/pdb3QZ1/pdb

Classification: OXIDOREDUCTASE
Organism(s): Bos taurus
Expression System: Escherichia coli DH5[alpha]
Mutation(s): Yes
Membrane Protein: Yes OPM

Deposited: 2011-03-04 Released: 2012-01-18
Deposition Author(s): Zhao, B., Waterman, M.R.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 3.00 ?
R-Value Free: 0.297
R-Value Work: 0.282

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Crystal Structure of Bovine Steroid of 21-hydroxylase (P450c21)

Zhao, B., Lei, L., Sundaramoorthy, M., Kagawa, N., Waterman, M.R.

To be published.

Macromolecule Content

Total Structure Weight: 229.75 kDa
Atom Count: 14,525
Modelled Residue Count: 1,752
Deposited Residue Count: 1,984
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Steroid 21-hydroxylase	A, B, C, D	496	Bos taurus	Mutation(s): 2 Gene Names: CYP21, CYP21A1 EC: 1.14.99.10 (PDB Primary Data), 1.14.14.16 (UniProt) Membrane Entity: Yes
UniProt
Find proteins for P00191 (Bos taurus) Explore P00191 Go to UniProtKB: P00191
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P00191
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
HEM Query on HEM Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain H [auth B] SDF format, chain K [auth C] SDF format, chain N [auth D] MOL2 format, chain E [auth A] MOL2 format, chain H [auth B] MOL2 format, chain K [auth C] MOL2 format, chain N [auth D] mmCIF format, chain E [auth A] mmCIF format, chain H [auth B] mmCIF format, chain K [auth C] mmCIF format, chain N [auth D]	E [auth A], H [auth B], K [auth C], N [auth D]	PROTOPORPHYRIN IX CONTAINING FE C₃₄ H₃₂ Fe N₄ O₄ KABFMIBPWCXCRK-RGGAHWMASA-L		Interactions Focus chain E [auth A] Focus chain H [auth B] Focus chain K [auth C] Focus chain N [auth D] Interactions & Density Focus chain E [auth A] Focus chain H [auth B] Focus chain K [auth C] Focus chain N [auth D]
3QZ Query on 3QZ Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain G [auth A] SDF format, chain I [auth B] SDF format, chain J [auth B] SDF format, chain O [auth D] SDF format, chain L [auth C] SDF format, chain M [auth C] SDF format, chain P [auth D] MOL2 format, chain F [auth A] MOL2 format, chain G [auth A] MOL2 format, chain I [auth B] MOL2 format, chain J [auth B] MOL2 format, chain O [auth D] MOL2 format, chain L [auth C] MOL2 format, chain M [auth C] MOL2 format, chain P [auth D] mmCIF format, chain F [auth A] mmCIF format, chain G [auth A] mmCIF format, chain I [auth B] mmCIF format, chain J [auth B] mmCIF format, chain O [auth D] mmCIF format, chain L [auth C] mmCIF format, chain M [auth C] mmCIF format, chain P [auth D]	F [auth A] G [auth A] I [auth B] J [auth B] L [auth C] F [auth A], G [auth A], I [auth B], J [auth B], L [auth C], M [auth C], O [auth D], P [auth D]	(9beta)-17-hydroxypregn-4-ene-3,20-dione C₂₁ H₃₀ O₃ DBPWSSGDRRHUNT-CEGNMAFCSA-N		Interactions Focus chain F [auth A] Focus chain G [auth A] Focus chain I [auth B] Focus chain J [auth B] Focus chain L [auth C] Focus chain M [auth C] Focus chain O [auth D] Focus chain P [auth D] Interactions & Density Focus chain F [auth A] Focus chain G [auth A] Focus chain I [auth B] Focus chain J [auth B] Focus chain L [auth C] Focus chain M [auth C] Focus chain O [auth D] Focus chain P [auth D]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 3.00 ?
R-Value Free: 0.297
R-Value Work: 0.282
Space Group: P 1 2₁ 1

Unit Cell:

Length ( ? )	Angle ( ? )
a = 67.871	α = 90
b = 167.998	β = 90.09
c = 111.843	γ = 90

Software Package:

Software Name	Purpose
HKL-2000	data collection
PHASER	phasing
CNS	refinement
HKL-2000	data reduction
HKL-2000	data scaling

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2012-01-18

Deposition Author(s):

Zhao, B.

Waterman, M.R.

Revision History (Full details and data files)

Version 1.0: 2012-01-18
Type: Initial release
Version 1.1: 2012-05-09
Changes: Data collection
Version 1.2: 2017-11-08
Changes: Refinement description
Version 1.3: 2024-02-21
Changes: Data collection, Database references, Derived calculations

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3QZ1

Crystal Structure of Bovine Steroid of 21-hydroxylase (P450c21)

Crystal Structure of Bovine Steroid of 21-hydroxylase (P450c21)

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

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Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)