MolNFT v1 · #10233 · protein

Pseudomonas aeruginosa exotoxin a, P201Q, W281A mutant

1IKP: “Pseudomonas aeruginosa exotoxin a, P201Q, W281A mutant”. X-ray diffraction, 2 ligands (NA, CL), 6 pockets (best druggability 0.76). MolNFT v1 #10233 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1IKP
Type: protein
Length: 599 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Exotoxin a
EC: 2.4.2.-
UniProt: P11439
Ligands: NA, CL
Pockets: 6 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Exotoxin a (EC 2.4.2.-)	protein	599	30% helix, 26% strand	P11439

Ligands and binding sites

NA · Sodium ion · metal · 2 copies · chains A
CL · Chloride ion · ion · 2 copies · chains A

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

Pockets

6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	660	0.76	0.82	70	empty
2	354	0.66	0.80	36	empty
3	358	0.64	0.79	48	empty
4	124	0.58	0.84	34	empty
5	178	0.53	0.79	37	empty

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

1IKP · Pseudomonas Aeruginosa Exotoxin A, P201Q, W281A mutant · the same entry in another collection · chain A against A, TM-score 1.00
P11439 · AlphaFold monomer V2.0 prediction for exotoxin a (P11439) · a predicted model of the same protein · 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 P11439
Elsewhere: RCSB PDB 1IKP · PDBe 1IKP · UniProt P11439

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