MolNFT v1 · #157881 · protein

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

6NDL: “Crystal structure of staphylococcus aureus biotin protein ligase in complex with a sulfonamide inhibitor”. X-ray diffraction, 1 ligand (BQX), 3 pockets (best druggability 0.69). MolNFT v1 #157881 on GenesisL1: 3D structure, binding…

PDB: 6NDL
Type: protein
Length: 323 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Biotin protein ligase
EC: 6.3.4.15
Ligands: BQX
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	Biotin protein ligase (EC 6.3.4.15)	protein	323	34% helix, 31% strand	—

Ligands and binding sites

BQX · 1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanylidene-1,3,3~{A},4,6,6~{A}-hexahydrothieno[3, 4-d]imidazol-4-yl]butyl]urea · ligand · chains A
GOL · Glycerol · additive · 5 copies · 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	320	0.69	0.83	47	BQX
2	88	0.40	0.77	15	empty
3	53	0.31	0.76	11	GOL

Compared structures

6NDL · Crystal structure of Staphylococcus aureus biotin protein ligase in complex with a… · 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
Elsewhere: RCSB PDB 6NDL · PDBe 6NDL

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