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Crystal structure of M. tuberculosis kasa in complex with TLM5

Analyse Crystal structure of M. tuberculosis kasa in complex with TLM5 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4C6U
Type: protein
Length: 414 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3-oxoacyl-[acyl-carrier-protein] synthase 1
EC: 2.3.1.41
UniProt: I6Y8T4
Ligands: TLG, K, CL
Pockets: 2 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3-oxoacyl-[acyl-carrier-protein] synthase 1 (EC 2.3.1.41)	protein	414	38% helix, 20% strand	I6Y8T4

Ligands and binding sites

TLG · (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one · ligand · chains A
K · Potassium ion · metal · chains A
CL · Chloride ion · ion · chains A
EDO · 1,2-ethanediol · additive · 3 copies · chains A

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

Pockets

2 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	168	0.72	0.90	31	TLG, EDO
2	177	0.58	0.81	30	EDO

Compared structures

4C6U · Crystal structure of M. tuberculosis KasA in complex with TLM5 · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

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Every structure of UniProt I6Y8T4
Elsewhere: RCSB PDB 4C6U · PDBe 4C6U · UniProt I6Y8T4

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