MolNFT v1 · #160065 · protein

Crystal structure of mycobacterium tuberculosis kasa in complex with O6G

6P9K · 3-oxoacyl-acp synthase: “Crystal structure of mycobacterium tuberculosis kasa in complex with O6G”. X-ray diffraction, 2 ligands (O6G, NA), 2 pockets (best druggability 0.64). MolNFT v1 #160065 on GenesisL1: 3D structure, binding…

PDB: 6P9K
Type: protein
Length: 414 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3-oxoacyl-acp synthase
EC: 2.3.1.41
UniProt: A0A045JQD6
Ligands: O6G, NA
Pockets: 2 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3-oxoacyl-acp synthase (EC 2.3.1.41)	protein	414	39% helix, 21% strand	A0A045JQD6

Ligands and binding sites

O6G · N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide · ligand · chains A
NA · Sodium ion · metal · chains A
IPA · Isopropyl alcohol · additive · 5 copies · chains A
GOL · Glycerol · additive · 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	125	0.64	0.87	34	IPA
2	197	0.54	0.78	31	IPA, O6G

Compared structures

6P9K · Crystal structure of Mycobacterium tuberculosis KasA in complex with O6G · 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 A0A045JQD6
Elsewhere: RCSB PDB 6P9K · PDBe 6P9K · UniProt A0A045JQD6

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