MolNFT v1 · #78454 · protein

Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-4-dioxo-4-phenylbutanoic acid inhibitor

3S9I · Malate synthase G: “Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-4-dioxo-4-phenylbutanoic…”. X-ray diffraction, 2 ligands (XI7, MG), 5 pockets (best druggability 0.71). MolNFT v1 #78454 on…

PDB: 3S9I
Type: protein
Length: 714 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: P0A5J4
Ligands: XI7, MG
Pockets: 5 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Malate synthase G (EC 2.3.3.9)	protein	714	47% helix, 17% strand	P0A5J4

Ligands and binding sites

XI7 · 2-4-dioxo-4-phenylbutanoic acid · ligand · chains A
MG · Magnesium ion · metal · 3 copies · 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	217	0.71	0.87	43	XI7, MG
2	481	0.69	0.80	40	empty
3	114	0.48	0.80	32	empty
4	60	0.39	0.80	19	empty
5	64	0.38	0.79	16	empty

Compared structures

3S9I · Crystal structure of Mycobacterium tuberculosis malate synthase in complex with… · 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 P0A5J4
Elsewhere: RCSB PDB 3S9I · PDBe 3S9I · UniProt P0A5J4

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