7ZGL

Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor

PDB DOI: https://doi.org/10.2210/pdb7ZGL/pdb

Classification: OXIDOREDUCTASE
Organism(s): Mycobacterium tuberculosis H37Rv
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2022-04-04 Released: 2023-04-19
Deposition Author(s): Snee, M., Levy, C., Kavanagh, M.
Funding Organization(s): Biotechnology and Biological Sciences Research Council (BBSRC)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.50 Å
R-Value Free: 0.251
R-Value Work: 0.210
R-Value Observed: 0.212

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 CYP125 from Mycobacterium tuberculosis in complex with an inhibitor

Kavanagh, M., Snee, M.

To be published.

Macromolecule Content

Total Structure Weight: 142.96 kDa
Atom Count: 10,151
Modelled Residue Count: 1,227
Deposited Residue Count: 1,254
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 C26-monooxygenase	A, B, C	418	Mycobacterium tuberculosis H37Rv	Mutation(s): 0 Gene Names: cyp125, cyp125A1, Rv3545c, MTCY03C7.11 EC: 1.14.15.29
UniProt
Find proteins for P9WPP1 (Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)) Explore P9WPP1 Go to UniProtKB: P9WPP1
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P9WPP1
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 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 I [auth B] SDF format, chain L [auth C] MOL2 format, chain E [auth A] MOL2 format, chain I [auth B] MOL2 format, chain L [auth C] mmCIF format, chain E [auth A] mmCIF format, chain I [auth B] mmCIF format, chain L [auth C]	E [auth A], I [auth B], L [auth C]	PROTOPORPHYRIN IX CONTAINING FE C₃₄ H₃₂ Fe N₄ O₄ KABFMIBPWCXCRK-RGGAHWMASA-L		Interactions Focus chain E [auth A] Focus chain I [auth B] Focus chain L [auth C] Interactions & Density Focus chain E [auth A] Focus chain I [auth B] Focus chain L [auth C]
EIQ (Subject of Investigation/LOI) Query on EIQ Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain H [auth B] SDF format, chain K [auth C] MOL2 format, chain D [auth A] MOL2 format, chain H [auth B] MOL2 format, chain K [auth C] mmCIF format, chain D [auth A] mmCIF format, chain H [auth B] mmCIF format, chain K [auth C]	D [auth A], H [auth B], K [auth C]	~{N}-[4-(pyridin-4-ylmethyl)phenyl]benzenesulfonamide C₁₈ H₁₆ N₂ O₂ S CFLHYDJOEWYNKS-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Focus chain H [auth B] Focus chain K [auth C] Interactions & Density Focus chain D [auth A] Focus chain H [auth B] Focus chain K [auth C]
DMS Query on DMS Download Ideal Coordinates CCD File SDF format, chain J [auth C] MOL2 format, chain J [auth C] mmCIF format, chain J [auth C]	J [auth C]	DIMETHYL SULFOXIDE C₂ H₆ O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N		Interactions Focus chain J [auth C] Interactions & Density Focus chain J [auth C]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain G [auth A] MOL2 format, chain F [auth A] MOL2 format, chain G [auth A] mmCIF format, chain F [auth A] mmCIF format, chain G [auth A]	F [auth A], G [auth A]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain F [auth A] Focus chain G [auth A] Interactions & Density Focus chain F [auth A] Focus chain G [auth A]