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Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2,6-F-phenyldiketoacid

Analyse Crystal structure of mycobacterium tuberculosis malate synthase in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6DKO
Type: protein
Length: 716 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: A0A045ITM4
Ligands: GXG, MG
Pockets: 7 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Malate synthase G (EC 2.3.3.9)	protein	716	47% helix, 18% strand	A0A045ITM4

Ligands and binding sites

GXG · 4-(2,6-difluorophenyl)-2,4-dioxobutanoic 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

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	83	0.76	0.98	27	MG, GXG
2	453	0.66	0.78	39	empty
3	215	0.54	0.77	39	empty
4	74	0.44	0.81	20	empty
5	69	0.41	0.81	21	empty

Compared structures

6DKO · 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

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Every structure of UniProt A0A045ITM4
Elsewhere: RCSB PDB 6DKO · PDBe 6DKO · UniProt A0A045ITM4

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