MolNFT v1 · #108060 · protein

Discovery of pyrimidine isoxazoles inha in complex with compound 9

4UVE · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Discovery of pyrimidine isoxazoles inha in complex with compound 9”. X-ray diffraction, 3 ligands (NAD, KI5, MG), 2 pockets (best druggability 0.78). MolNFT v1 #108060 on GenesisL1: 3D…

PDB: 4UVE
Type: protein
Length: 268 residues
Chains: 1
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: M9TGV3
Ligands: NAD, KI5, MG
Pockets: 2 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9)	protein	268	47% helix, 16% strand	M9TGV3

Ligands and binding sites

NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
KI5 · 2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol · ligand · chains A
MG · Magnesium ion · metal · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	675	0.78	0.83	48	NAD, KI5
2	92	0.41	0.77	14	empty

Compared structures

4UVE · Discovery of pyrimidine isoxazoles InhA in complex with compound 9 · the same entry in another collection · chain A against A, TM-score 1.00

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 M9TGV3
Elsewhere: RCSB PDB 4UVE · PDBe 4UVE · UniProt M9TGV3

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