MolNFT v1 · #143139 · protein

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

6AQQ · Bifunctional LIGASE/REPRESSOR bira: “Crystal structure of staphylococcus aureus biotin protein ligase in complex with inhibitor”. X-ray diffraction, 1 ligand (BVY), 3 pockets (best druggability 0.69). MolNFT v1 #143139 on GenesisL1…

PDB: 6AQQ
Type: protein
Length: 318 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: BVY
Pockets: 3 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 34% helix, 31% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Bifunctional LIGASE/REPRESSOR bira (EC 6.3.4.15)	protein	318	34% helix, 31% strand	A0A181HT70

Ligands and binding sites

BVY · (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	500	0.69	0.80	49	BVY
2	104	0.44	0.78	18	empty
3	50	0.30	0.76	12	empty

Compared structures

6AQQ · 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

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt A0A181HT70
Elsewhere: RCSB PDB 6AQQ · PDBe 6AQQ · UniProt A0A181HT70

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