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Crystal structure of staphylococcus aureus biotin protein ligase in complex with inhibitor

Analyse Crystal structure of staphylococcus aureus biotin protein ligase in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6APW
Type: protein
Length: 322 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bifunctional LIGASE/REPRESSOR bira
EC: 6.3.4.15
UniProt: A0A181HT70
Ligands: BTV
Pockets: 2 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 35% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Bifunctional LIGASE/REPRESSOR bira (EC 6.3.4.15)	protein	322	35% helix, 30% strand	A0A181HT70

Ligands and binding sites

BTV · 4-[(4-{5-[(3as,4s,6ar)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl) methyl]benzoic acid · ligand · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	320	0.68	0.83	48	BTV
2	86	0.41	0.78	17	empty

Compared structures

6APW · Crystal structure of Staphylococcus aureus biotin protein ligase in complex with inhibitor · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

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Every structure of UniProt A0A181HT70
Elsewhere: RCSB PDB 6APW · PDBe 6APW · UniProt A0A181HT70

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