MolNFT v1 · #115163 · protein

Crystal structure of mycobacterium tuberculosis malate synthase in complex with 5-chloro-2-hydroxybenzonitrile

5CBI · Malate synthase G: “Crystal structure of mycobacterium tuberculosis malate synthase in complex with 5-chloro-2-hydroxybenzonitrile”. X-ray diffraction, 2 ligands (4ZC, MG), 5 pockets (best druggability 0.74). MolNFT v1 #115163 on…

PDB: 5CBI
Type: protein
Length: 719 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: 4ZC, MG
Pockets: 5 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Malate synthase G (EC 2.3.3.9)	protein	719	46% helix, 17% strand	P9WK17

Ligands and binding sites

4ZC · 5-chloro-2-hydroxybenzonitrile · ligand · 4 copies · chains A
MG · Magnesium ion · metal · chains A

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

Pockets

5 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	613	0.74	0.81	70	MG, 4ZC
2	177	0.51	0.78	31	empty
3	50	0.37	0.81	19	empty
4	59	0.35	0.78	16	empty
5	54	0.25	0.72	16	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 5CBI · PDBe 5CBI · UniProt P9WK17

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