7JJ1

Crystal structure of the sterol 14alpha-demethylase-ferredoxin (CYP51-fx) heme domain and architectural comparison to the whole fusion protein

PDB DOI: https://doi.org/10.2210/pdb7JJ1/pdb

Classification: OXIDOREDUCTASE
Organism(s): Methylococcus capsulatus
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2020-07-24 Released: 2021-07-28
Deposition Author(s): Zhao, B., Lamb, D.C.
Funding Organization(s): Wellcome Trust

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 3.00 Å
R-Value Free: 0.237
R-Value Work: 0.196
R-Value Observed: 0.200

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Literature

Crystal structure of the sterol 14alpha-demethylase-ferredoxin (CYP51-fx) heme domain and architectural comparison to the whole fusion protein

Zhao, B., Lamb, D.C.

To be published.

Macromolecule Content

Total Structure Weight: 158.57 kDa
Atom Count: 10,661
Modelled Residue Count: 1,316
Deposited Residue Count: 1,350
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Cytochrome P450 51	A, B, C	450	Methylococcus capsulatus	Mutation(s): 0 Gene Names: cyp51 EC: 1.14.13.70
UniProt
Find proteins for Q603T8 (Methylococcus capsulatus (strain ATCC 33009 / NCIMB 11132 / Bath)) Explore Q603T8 Go to UniProtKB: Q603T8
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q603T8
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
HEM (Subject of Investigation/LOI) Query on HEM Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain I [auth B] SDF format, chain L [auth C] MOL2 format, chain D [auth A] MOL2 format, chain I [auth B] MOL2 format, chain L [auth C] mmCIF format, chain D [auth A] mmCIF format, chain I [auth B] mmCIF format, chain L [auth C]	D [auth A], I [auth B], L [auth C]	PROTOPORPHYRIN IX CONTAINING FE C₃₄ H₃₂ Fe N₄ O₄ KABFMIBPWCXCRK-RGGAHWMASA-L		Interactions Focus chain D [auth A] Focus chain I [auth B] Focus chain L [auth C] Interactions & Density Focus chain D [auth A] Focus chain I [auth B] Focus chain L [auth C]
16A Query on 16A Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain J [auth B] SDF format, chain M [auth C] MOL2 format, chain E [auth A] MOL2 format, chain J [auth B] MOL2 format, chain M [auth C] mmCIF format, chain E [auth A] mmCIF format, chain J [auth B] mmCIF format, chain M [auth C]	E [auth A], J [auth B], M [auth C]	CETYL-TRIMETHYL-AMMONIUM C₁₉ H₄₂ N RLGQACBPNDBWTB-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain J [auth B] Focus chain M [auth C] Interactions & Density Focus chain E [auth A] Focus chain J [auth B] Focus chain M [auth C]
IMD Query on IMD Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain G [auth A] SDF format, chain H [auth A] SDF format, chain K [auth B] SDF format, chain N [auth C] SDF format, chain O [auth C] MOL2 format, chain F [auth A] MOL2 format, chain G [auth A] MOL2 format, chain H [auth A] MOL2 format, chain K [auth B] MOL2 format, chain N [auth C] MOL2 format, chain O [auth C] mmCIF format, chain F [auth A] mmCIF format, chain G [auth A] mmCIF format, chain H [auth A] mmCIF format, chain K [auth B] mmCIF format, chain N [auth C] mmCIF format, chain O [auth C]	F [auth A] G [auth A] H [auth A] K [auth B] N [auth C] F [auth A], G [auth A], H [auth A], K [auth B], N [auth C], O [auth C]	IMIDAZOLE C₃ H₅ N₂ RAXXELZNTBOGNW-UHFFFAOYSA-O		Interactions Focus chain F [auth A] Focus chain G [auth A] Focus chain H [auth A] Focus chain K [auth B] Focus chain N [auth C] Focus chain O [auth C] Interactions & Density Focus chain F [auth A] Focus chain G [auth A] Focus chain H [auth A] Focus chain K [auth B] Focus chain N [auth C] Focus chain O [auth C]