MolNFT v1 · #49273 · protein

Mycobacterium tuberculosis fabd

2QJ3 · Malonyl CoA-acyl carrier protein transacylase: “Mycobacterium tuberculosis fabd”. X-ray diffraction, 1 ligand (NI), 4 pockets (best druggability 0.72). MolNFT v1 #49273 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2QJ3
Type: protein
Length: 634 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Malonyl CoA-acyl carrier protein transacylase
EC: 2.3.1.39
UniProt: P63458
Ligands: NI
Pockets: 4 · best druggability 0.72

Structure

x-ray diffraction · 2 distinct chains · 46% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Malonyl CoA-acyl carrier protein transacylase (EC 2.3.1.39)	protein	314	45% helix, 15% strand	P63458
B	Malonyl CoA-acyl carrier protein transacylase (EC 2.3.1.39)	protein	320	46% helix, 15% strand	P63458

Ligands and binding sites

NI · Nickel (II) ion · metal · 5 copies · chains B

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

Pockets

4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	986	0.72	0.76	97	empty
2	172	0.61	0.83	28	empty
3	261	0.53	0.76	34	empty
4	277	0.52	0.75	31	empty

Interfaces

1 interface between chains.

A–B · 419 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

2QJ3 · Mycobacterium tuberculosis FabD · 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 P63458
Elsewhere: RCSB PDB 2QJ3 · PDBe 2QJ3 · UniProt P63458

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