MolNFT v1 · #58191 · protein

Pantothenate kinase from mycobacterium tuberculosis (mtpank) in complex with N9-pan

3AVQ: “Pantothenate kinase from mycobacterium tuberculosis (mtpank) in complex with N9-pan”. X-ray diffraction, 1 ligand (MV1), 4 pockets (best druggability 0.76). MolNFT v1 #58191 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 3AVQ
Type: protein
Length: 307 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: MV1
Pockets: 4 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Pantothenate kinase (EC 2.7.1.33)	protein	307	45% helix, 16% strand	P63810

Ligands and binding sites

MV1 · (2S)-2,4-dihydroxy-3,3-dimethyl-N-[3-(nonylamino)-3-oxopropyl]butanamide · ligand · chains A
GOL · Glycerol · additive · 9 copies · chains A
FLC · Citrate anion · additive · chains A

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

Pockets

4 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	578	0.76	0.82	52	MV1, FLC, GOL
2	69	0.62	0.91	20	empty
3	131	0.40	0.74	26	empty
4	80	0.32	0.74	17	GOL

Compared structures

3AVQ · Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with N9-Pan · 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 3AVQ · PDBe 3AVQ · UniProt P63810

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