MolNFT v1 · #86745 · protein

Crystal structure of mycobacterium tuberculosis pank in complex with a triazole inhibitory compound (1A)

4BFS · Pantothenate kinase: “Crystal structure of mycobacterium tuberculosis pank in complex with a triazole inhibitory compound (1A)”. X-ray diffraction, 1 ligand (ZVS), 3 pockets (best druggability 0.76). MolNFT v1 #86745 on GenesisL1…

PDB: 4BFS
Type: protein
Length: 302 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pantothenate kinase
EC: 2.7.1.33
UniProt: P63810
Ligands: ZVS
Pockets: 3 · best druggability 0.76

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Pantothenate kinase (EC 2.7.1.33)	protein	302	47% helix, 17% strand	P63810

Ligands and binding sites

ZVS · N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide · ligand · chains A

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

Pockets

3 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	538	0.76	0.83	39	ZVS
2	64	0.62	0.91	16	empty
3	84	0.34	0.75	17	empty

Compared structures

4BFS · Crystal structure of Mycobacterium tuberculosis PanK in complex with a triazole… · 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 P63810
Elsewhere: RCSB PDB 4BFS · PDBe 4BFS · UniProt P63810

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