MolNFT v1 · #115130 · protein

Crystal structure of mycobacterium tuberculosis malate synthase in complex with 6H-THIENO[2,3-B]PYRROLE-5-carboxylic acid

5CAH · Malate synthase G: “Crystal structure of mycobacterium tuberculosis malate synthase in complex with…”. X-ray diffraction, 2 ligands (4ZA, MG), 3 pockets (best druggability 0.74). MolNFT v1 #115130 on GenesisL1: 3D structure, binding…

PDB: 5CAH
Type: protein
Length: 706 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Malate synthase G
EC: 2.3.3.9
UniProt: P9WK17
Ligands: 4ZA, MG
Pockets: 3 · best druggability 0.74

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Malate synthase G (EC 2.3.3.9)	protein	706	47% helix, 16% strand	P9WK17

Ligands and binding sites

4ZA · 6H-thieno[2,3-b]pyrrole-5-carboxylic acid · ligand · chains A
MG · Magnesium ion · metal · 2 copies · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	591	0.74	0.81	75	MG, 4ZA
2	97	0.53	0.84	33	empty
3	53	0.39	0.81	11	empty

Compared structures

P9WK17 · AlphaFold monomer V2.0 prediction for malate synthase G (P9WK17) · a predicted model of the same protein · 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 P9WK17
Elsewhere: RCSB PDB 5CAH · PDBe 5CAH · UniProt P9WK17

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