4I91
Crystal Structure of Cytochrome P450 2B6 (Y226H/K262R) in complex with alpha-Pinene.
- PDB DOI: https://doi.org/10.2210/pdb4I91/pdb
- Classification: OXIDOREDUCTASE
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): Yes
- Membrane Protein: Yes OPM
- Deposited: 2012-12-04 Released: 2013-07-03
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.210
- R-Value Work: 0.181
- R-Value Observed: 0.183
This is version 2.1 of the entry. See complete history.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Cytochrome P450 2B6 | 476 | Homo sapiens | Mutation(s): 11 Gene Names: CYP2B6 EC: 1.14.13 Membrane Entity: Yes |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P20813 (Homo sapiens) Explore P20813 Go to UniProtKB: P20813 | |||||
PHAROS: P20813 GTEx: ENSG00000197408 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P20813 | ||||
Sequence AnnotationsExpand | |||||
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Small Molecules
| Ligands 4 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| HEM Query on HEM | B [auth A] | PROTOPORPHYRIN IX CONTAINING FE C34 H32 Fe N4 O4 KABFMIBPWCXCRK-RGGAHWMASA-L |  | ||
| CM5 Query on CM5 | D [auth A], E [auth A], F [auth A] | 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE C23 H42 O11 RVTGFZGNOSKUDA-ZNGNCRBCSA-N |  | ||
| FRU Query on FRU | C [auth A] | beta-D-fructofuranose C6 H12 O6 RFSUNEUAIZKAJO-ARQDHWQXSA-N |  | ||
| TMH Query on TMH | G [auth A] | (+)-alpha-Pinene C10 H16 GRWFGVWFFZKLTI-RKDXNWHRSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.00 Å
- R-Value Free: 0.210
- R-Value Work: 0.181
- R-Value Observed: 0.183
- Space Group: P 32 2 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 77.059 | α = 90 |
| b = 77.059 | β = 90 |
| c = 201.847 | γ = 120 |
| Software Name | Purpose |
|---|---|
| Blu-Ice | data collection |
| PHASER | phasing |
| REFMAC | refinement |
| XDS | data reduction |
| SCALA | data scaling |
Entry History
Deposition Data
- Released Date: 2013-07-03 Deposition Author(s): Shah, M.B., Stout, C.D., Halpert, J.R.
Revision History (Full details and data files)
- Version 1.0: 2013-07-03
Type: Initial release - Version 1.1: 2013-08-28
Changes: Database references - Version 1.2: 2014-12-31
Changes: Non-polymer description - Version 2.0: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Advisory, Atomic model, Data collection, Database references, Derived calculations, Non-polymer description, Structure summary - Version 2.1: 2023-09-20
Changes: Data collection, Database references, Refinement description, Structure summary
