7AO7

Structure of CYP153A from Polaromonas sp. in complex with octan-1-ol

PDB DOI: https://doi.org/10.2210/pdb7AO7/pdb

Classification: OXIDOREDUCTASE
Organism(s): Polaromonas sp.
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2020-10-13 Released: 2021-04-07
Deposition Author(s): Zukic, E., Rowlinson, B., Sharma, M., Hoffmann, S., Hauer, B., Grogan, G.
Funding Organization(s): Biotechnology and Biological Sciences Research Council (BBSRC)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.55 Å
R-Value Free: 0.254
R-Value Work: 0.205
R-Value Observed: 0.207

Starting Model: experimental
View more details

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 of the entry. See complete history.

Literature

Substrate Anchoring and Flexibility Reduction in CYP153AM.aq Leads to Highly Improved Efficiency toward Octanoic Acid

Rapp, L.R., Marques, S.M., Zukic, E., Rowlinson, B., Sharma, M., Grogan, G., Damborsky, J., Hauer, B.

(2021) ACS Catal 11: 3182-3189

DOI: https://doi.org/10.1021/acscatal.0c05193

Macromolecule Content

Total Structure Weight: 289.59 kDa
Atom Count: 19,048
Modelled Residue Count: 2,388
Deposited Residue Count: 2,508
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Cytochrome P450	A, B, C, D, E A, B, C, D, E, F	418	Polaromonas sp.	Mutation(s): 0 Gene Names: Bpro_5301
UniProt
Find proteins for Q11ZY2 (Polaromonas sp. (strain JS666 / ATCC BAA-500)) Explore Q11ZY2 Go to UniProtKB: Q11ZY2
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q11ZY2
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 G [auth A] SDF format, chain I [auth B] SDF format, chain K [auth C] SDF format, chain M [auth D] SDF format, chain O [auth E] SDF format, chain Q [auth F] MOL2 format, chain G [auth A] MOL2 format, chain I [auth B] MOL2 format, chain K [auth C] MOL2 format, chain M [auth D] MOL2 format, chain O [auth E] MOL2 format, chain Q [auth F] mmCIF format, chain G [auth A] mmCIF format, chain I [auth B] mmCIF format, chain K [auth C] mmCIF format, chain M [auth D] mmCIF format, chain O [auth E] mmCIF format, chain Q [auth F]	G [auth A] I [auth B] K [auth C] M [auth D] O [auth E] G [auth A], I [auth B], K [auth C], M [auth D], O [auth E], Q [auth F]	PROTOPORPHYRIN IX CONTAINING FE C₃₄ H₃₂ Fe N₄ O₄ KABFMIBPWCXCRK-RGGAHWMASA-L		Interactions Focus chain G [auth A] Focus chain I [auth B] Focus chain K [auth C] Focus chain M [auth D] Focus chain O [auth E] Focus chain Q [auth F] Interactions & Density Focus chain G [auth A] Focus chain I [auth B] Focus chain K [auth C] Focus chain M [auth D] Focus chain O [auth E] Focus chain Q [auth F]
OC9 (Subject of Investigation/LOI) Query on OC9 Download Ideal Coordinates CCD File SDF format, chain H [auth A] SDF format, chain J [auth B] SDF format, chain L [auth C] SDF format, chain N [auth D] SDF format, chain P [auth E] MOL2 format, chain H [auth A] MOL2 format, chain J [auth B] MOL2 format, chain L [auth C] MOL2 format, chain N [auth D] MOL2 format, chain P [auth E] mmCIF format, chain H [auth A] mmCIF format, chain J [auth B] mmCIF format, chain L [auth C] mmCIF format, chain N [auth D] mmCIF format, chain P [auth E]	H [auth A], J [auth B], L [auth C], N [auth D], P [auth E]	OCTAN-1-OL C₈ H₁₈ O KBPLFHHGFOOTCA-UHFFFAOYSA-N		Interactions Focus chain H [auth A] Focus chain J [auth B] Focus chain L [auth C] Focus chain N [auth D] Focus chain P [auth E] Interactions & Density Focus chain H [auth A] Focus chain J [auth B] Focus chain L [auth C] Focus chain N [auth D] Focus chain P [auth E]