MolNFT v1 · #85946 · protein

Structure of the pesticin S89C/S285C double mutant

4ARQ: “Structure of the pesticin S89C/S285C double mutant”. X-ray diffraction, 1 ligand (MG), 4 pockets (best druggability 0.79). MolNFT v1 #85946 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4ARQ
Type: protein
Length: 679 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pesticin
UniProt: Q57159
Ligands: MG
Pockets: 4 · best druggability 0.79

Structure

x-ray diffraction · 2 distinct chains · 40% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Pesticin	protein	341	39% helix, 18% strand	Q57159
B	Pesticin	protein	338	40% helix, 18% strand	Q57159

Ligands and binding sites

MG · Magnesium ion · metal · chains B

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

Pockets

4 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	976	0.79	0.81	95	MG
2	140	0.47	0.77	24	empty
3	90	0.36	0.75	20	empty
4	71	0.33	0.75	16	empty

Interfaces

1 interface between chains.

A–B · 590 Å² buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

4ARQ · Structure of the pesticin S89C, S285C double mutant · 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 Q57159
Elsewhere: RCSB PDB 4ARQ · PDBe 4ARQ · UniProt Q57159

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