MolNFT v1 · #123295 · protein

Structure of the M.TUBERCULOSIS enoyl-reductase inha in complex with GSK625

5JFO · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Structure of the M.TUBERCULOSIS enoyl-reductase inha in complex with GSK625”. X-ray diffraction, 2 ligands (NAD, 6KA), 12 pockets (best druggability 0.83). MolNFT v1 #123295 on…

PDB: 5JFO
Type: protein
Length: 1,072 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Enoyl-[acyl-carrier-protein] reductase [NADH]
EC: 1.3.1.9
UniProt: P9WGR1
Ligands: NAD, 6KA
Pockets: 12 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9)	protein	268	45% helix, 17% strand	P9WGR1

Ligands and binding sites

NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
6KA · N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine · ligand · 4 copies · chains A, B, C, D

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1174	0.83	0.85	57	empty
2	685	0.80	0.84	54	NAD, 6KA
3	735	0.78	0.82	70	NAD, 6KA
4	710	0.78	0.82	49	NAD, 6KA
5	709	0.77	0.81	51	NAD, 6KA

Interfaces

6 interfaces between chains.

C–D · 1592 Å² buried · 21 hydrogen bonds · protein-protein
A–B · 1570 Å² buried · 21 hydrogen bonds · protein-protein
B–C · 1493 Å² buried · 18 hydrogen bonds · protein-protein
A–D · 1490 Å² buried · 15 hydrogen bonds · protein-protein
A–C · 719 Å² buried · 11 hydrogen bonds · protein-protein

Compared structures

5JFO · Structure of the M.tuberculosis enoyl-reductase InhA in complex with GSK625 · the same entry in another collection · chain A against A, TM-score 1.00
P9WGR1 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH]… · a predicted model of the same protein · chain A against A, TM-score 0.96

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P9WGR1
Elsewhere: RCSB PDB 5JFO · PDBe 5JFO · UniProt P9WGR1

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