MolNFT v1 · #19861 · protein

Crystal structure of sortase B from S. aureus complexed with mtset

1QWZ · Npqtn specific sortase B: “Crystal structure of sortase B from S. aureus complexed with mtset”. X-ray diffraction, 3 ligands (ETM, NI, SO4), 3 pockets (best druggability 0.49). MolNFT v1 #19861 on GenesisL1: 3D structure, binding…

PDB: 1QWZ
Type: protein
Length: 235 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Npqtn specific sortase B
UniProt: Q8NX63
Ligands: ETM, NI, SO4
Pockets: 3 · best druggability 0.49

Structure

x-ray diffraction · 1 distinct chain · 27% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Npqtn specific sortase B	protein	235	27% helix, 25% strand	Q8NX63

Ligands and binding sites

ETM · 2-(trimethylammonium)ethyl thiol · ligand · chains A
NI · Nickel (II) ion · metal · 4 copies · chains A
SO4 · Sulfate ion · ion · 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, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	75	0.49	0.83	18	empty
2	144	0.44	0.76	23	empty
3	51	0.27	0.74	17	ETM

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

1QWZ · Crystal structure of Sortase B from S. aureus complexed with MTSET · 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 Q8NX63
Elsewhere: RCSB PDB 1QWZ · PDBe 1QWZ · UniProt Q8NX63

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