3QI8

Evolved variant of cytochrome P450 (BM3, CYP102A1)

PDB DOI: https://doi.org/10.2210/pdb3QI8/pdb

Classification: OXIDOREDUCTASE
Organism(s): Priestia megaterium
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2011-01-26 Released: 2011-05-04
Deposition Author(s): Rentmeister, A., Brown, T.R., Snow, C.D., Carbone, M.N., Arnold, F.H.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 3.20 Å
R-Value Free: 0.274
R-Value Work: 0.208
R-Value Observed: 0.211

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.2 of the entry. See complete history.

Literature

Engineered Bacterial Mimics of Human Drug Metabolizing Enzyme CYP2C9

Rentmeister, A., Brown, T.R., Snow, C.D., Carbone, M.N., Arnold, F.H.

(2011) ChemCatChem

DOI: https://doi.org/10.1002/cctc.201000452

Macromolecule Content

Total Structure Weight: 109.55 kDa
Atom Count: 7,080
Modelled Residue Count: 876
Deposited Residue Count: 944
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Evolved Cytochrome P450 variant (22A3)	A [auth B], B [auth A]	472	Priestia megaterium	Mutation(s): 0 EC: 1.14.14.1
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 1 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
HEM Query on HEM Download Ideal Coordinates CCD File SDF format, chain C [auth B] SDF format, chain D [auth A] MOL2 format, chain C [auth B] MOL2 format, chain D [auth A]	C [auth B], D [auth A]	PROTOPORPHYRIN IX CONTAINING FE C₃₄ H₃₂ Fe N₄ O₄ KABFMIBPWCXCRK-RGGAHWMASA-L		Interactions Focus chain C [auth B] Focus chain D [auth A] Interactions & Density Focus chain C [auth B] Focus chain D [auth A]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 3.20 Å
R-Value Free: 0.274
R-Value Work: 0.208
R-Value Observed: 0.211
Space Group: P 2₁ 2₁ 2₁

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 82.35	α = 90
b = 83.77	β = 90
c = 143.02	γ = 90

Software Package:

Software Name	Purpose
Blu-Ice	data collection
PHASER	phasing
PHENIX	refinement
MOSFLM	data reduction
SCALA	data scaling

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2011-05-04

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2011-05-04
Type: Initial release
Version 1.1: 2011-07-13
Changes: Version format compliance
Version 1.2: 2023-09-13
Changes: Data collection, Database references, Derived calculations, Refinement description

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Help and Resources

3QI8

Evolved variant of cytochrome P450 (BM3, CYP102A1)

Engineered Bacterial Mimics of Human Drug Metabolizing Enzyme CYP2C9

Entity ID: 1

Entity Groups

Sequence Annotations

Expand

Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)