9G87 | pdb_00009g87

3-methylbenzoyl-CoA reductase from Thauera chlorobenzoica (subunits MbdON )

PDB DOI: https://doi.org/10.2210/pdb9G87/pdb

Classification: OXIDOREDUCTASE
Organism(s): Thauera chlorobenzoica
Expression System: Escherichia coli K-12
Mutation(s): No

Deposited: 2024-07-23 Released: 2026-02-04
Deposition Author(s): Ermler, U., Boll, M., Demmer, U., Fuchs, J.
Funding Organization(s): Not funded

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.90 Å
R-Value Free:
0.177 (Depositor), 0.177 (DCC)
R-Value Work:
0.153 (Depositor), 0.154 (DCC)
R-Value Observed:
0.155 (Depositor)

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.0 of the entry. See complete history.

Literature

Structure and mechanism of 3-methylbenzoyl-CoA reductase from Thauera chlorobenzoica

Fuchs, J., Demmer, U., Ermler, U., Boll, M.

To be published.

Macromolecule Content

Total Structure Weight: 96.21 kDa
Atom Count: 7,092
Modeled Residue Count: 823
Deposited Residue Count: 833
Unique protein chains: 2

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
3-methylbenzoyl-CoA reductase beta subunit MbdO	A	445	Thauera chlorobenzoica	Mutation(s): 0 Gene Names: Tchl_3426
UniProt
Find proteins for A0A1H5YRX6 (Thauera chlorobenzoica) Explore A0A1H5YRX6 Go to UniProtKB: A0A1H5YRX6
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	A0A1H5YRX6
Sequence Annotations Expand
Reference Sequence

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 2
Molecule	Chains	Sequence Length	Organism	Details	Image
3-methylbenzoyl-CoA reductase gamma subunit MbdN	B	388	Thauera chlorobenzoica	Mutation(s): 0 Gene Names: Tchl_3425
UniProt
Find proteins for A0A1H5YT37 (Thauera chlorobenzoica) Explore A0A1H5YT37 Go to UniProtKB: A0A1H5YT37
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	A0A1H5YT37
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
BYC (Subject of Investigation/LOI) Query on BYC Download Ideal Coordinates CCD File SDF format, chain D [auth A] MOL2 format, chain D [auth A] mmCIF format, chain D [auth A]	D [auth A]	benzoyl coenzyme A C₂₈ H₄₀ N₇ O₁₇ P₃ S VEVJTUNLALKRNO-TYHXJLICSA-N		Interactions Focus chain D [auth A] Interactions & Density Focus chain D [auth A]
SF4 (Subject of Investigation/LOI) Query on SF4 Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain I [auth B] MOL2 format, chain C [auth A] MOL2 format, chain I [auth B] mmCIF format, chain C [auth A] mmCIF format, chain I [auth B]	C [auth A], I [auth B]	IRON/SULFUR CLUSTER Fe₄ S₄ LJBDFODJNLIPKO-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain I [auth B] Interactions & Density Focus chain C [auth A] Focus chain I [auth B]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain F [auth A] SDF format, chain G [auth A] SDF format, chain J [auth B] SDF format, chain K [auth B] SDF format, chain L [auth B] SDF format, chain M [auth B] MOL2 format, chain E [auth A] MOL2 format, chain F [auth A] MOL2 format, chain G [auth A] MOL2 format, chain J [auth B] MOL2 format, chain K [auth B] MOL2 format, chain L [auth B] MOL2 format, chain M [auth B] mmCIF format, chain E [auth A] mmCIF format, chain F [auth A] mmCIF format, chain G [auth A] mmCIF format, chain J [auth B] mmCIF format, chain K [auth B] mmCIF format, chain L [auth B] mmCIF format, chain M [auth B]	E [auth A] F [auth A] G [auth A] J [auth B] K [auth B] E [auth A], F [auth A], G [auth A], J [auth B], K [auth B], L [auth B], M [auth B]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain F [auth A] Focus chain G [auth A] Focus chain J [auth B] Focus chain K [auth B] Focus chain L [auth B] Focus chain M [auth B] Interactions & Density Focus chain E [auth A] Focus chain F [auth A] Focus chain G [auth A] Focus chain J [auth B] Focus chain K [auth B] Focus chain L [auth B] Focus chain M [auth B]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain H [auth A] MOL2 format, chain H [auth A] mmCIF format, chain H [auth A]	H [auth A]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain H [auth A] Interactions & Density Focus chain H [auth A]