PDBsum entry 3tgu

Oxidoreductase/oxidoreductase inhibitor

PDB id: 3tgu

Contents

Protein chains

443 a.a.

421 a.a.

380 a.a.

241 a.a.

196 a.a.

101 a.a.

80 a.a.

70 a.a.

52 a.a.

61 a.a.

Ligands

UNL ×2

HEM ×4

WF3 ×2

_UQ ×2

CDL ×4

PEE ×6

GOL ×2

HEC ×2

BOG ×5

FES ×2

Waters ×21

PDB id:

3tgu

Name:

Oxidoreductase/oxidoreductase inhibitor

Title:

Cytochrome bc1 complex from chicken with pfvs-designed moa inhibitor bound

Structure:

Mitochondrial ubiquinol-cytochromE-C reductase complex core protein i. Chain: a, n. Synonym: uqcrc1. Mitochondrial ubiquinol-cytochromE-C reductase complex core protein 2. Chain: b, o. Synonym: uqcrc2. Cytochrome b.

Source:

Gallus gallus. Bantam,chickens. Organism_taxid: 9031. Organism_taxid: 9031

Resolution:

2.70Å R-factor: 0.258 R-free: 0.289

Authors:

L.-S.Huang,G.-F.Yang,E.A.Berry

Key ref:

G.F.Hao et al. (2012). Computational discovery of picomolar Q(o) site inhibitors of cytochrome bc1 complex. J Am Chem Soc, 134, 11168-11176. PubMed id: 22690928

Date:

17-Aug-11 Release date: 04-Jul-12

Protein chains

D0VX31  (D0VX31_CHICK) -  Cytochrome b-c1 complex subunit 1, mitochondrial from Gallus gallus

Seq: 446 a.a.

Struc: 443 a.a.

Protein chains

D0VX29  (D0VX29_CHICK) -  Cytochrome b-c1 complex subunit 2, mitochondrial from Gallus gallus

Seq: 441 a.a.

Struc: 421 a.a.

Protein chains

P18946  (CYB_CHICK) -  Cytochrome b from Gallus gallus

Seq: 380 a.a.

Struc: 380 a.a.*

Protein chains

D0VX26  (D0VX26_CHICK) -  Cytochrome c from Gallus gallus

Seq: 241 a.a.

Struc: 241 a.a.

Protein chains

Q5ZLR5  (UCRI_CHICK) -  Cytochrome b-c1 complex subunit Rieske, mitochondrial from Gallus gallus

Seq: 272 a.a.

Struc: 196 a.a.

Protein chains

D0VX30  (D0VX30_CHICK) -  Cytochrome b-c1 complex subunit 7 from Gallus gallus

Seq: 110 a.a.

Struc: 101 a.a.

Protein chains

D0VX32  (D0VX32_CHICK) -  Cytochrome b-c1 complex subunit 8 from Gallus gallus

Seq: 81 a.a.

Struc: 80 a.a.

Protein chains

D0VX28  (D0VX28_CHICK) -  Cytochrome b-c1 complex subunit 6 from Gallus gallus

Seq: 77 a.a.

Struc: 70 a.a.

Protein chains

Q5ZLR5  (UCRI_CHICK) -  Cytochrome b-c1 complex subunit Rieske, mitochondrial from Gallus gallus

Seq: 272 a.a.

Struc: 52 a.a.*

Protein chains

D0VX27  (D0VX27_CHICK) -  Complex III subunit 9 from Gallus gallus

Seq: 61 a.a.

Struc: 61 a.a.

* PDB and UniProt seqs differ at 22 residue positions (black crosses)

Enzyme reactions

• Enzyme class 2: Chains A, B, D, F, G, H, J, N, O, Q, S, T, U, W: E.C.1.10.2.2 - Transferred entry: 7.1.1.8.
• Reaction: Quinol + 2 ferricytochrome c = quinone + 2 ferrocytochrome c + 2 H⁺

Quinol + 2 × ferricytochrome c = quinone (Bound ligand (Het Group name = UQ) matches with 42.11% similarity) + 2 × ferrocytochrome c + 2 × H(+)

• Enzyme class 3: Chains E, I, R, V: E.C.7.1.1.8 - quinol--cytochrome-c reductase.
• Reaction: a quinol + 2 Fe(III)-[cytochrome c](out) = a quinone + 2 Fe(II)- [cytochrome c](out) + 2 H(+)(out)

Note, where more than one E.C. class is given (as above), each may correspond to a different protein domain or, in the case of polyprotein precursors, to a different mature protein.

Molecule diagrams generated from .mol files obtained from the KEGG ftp site

reference

J Am Chem Soc 134:11168-11176 (2012)

PubMed id: 22690928

Computational discovery of picomolar Q(o) site inhibitors of cytochrome bc1 complex.

G.F.Hao, F.Wang, H.Li, X.L.Zhu, W.C.Yang, L.S.Huang, J.W.Wu, E.A.Berry, G.F.Yang.

ABSTRACT

No abstract given.