MolNFT v1 · #69169 · protein

Catalytic fragment of cholix toxin from vibrio cholerae in complex with inhibitor gp-F

3KI1: “Catalytic fragment of cholix toxin from vibrio cholerae in complex with inhibitor gp-F”. X-ray diffraction, 1 ligand (G9F), 1 pocket (best druggability 0.35). MolNFT v1 #69169 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 3KI1
Type: protein
Length: 196 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cholix toxin
EC: 2.4.2.36
UniProt: Q5EK40
Ligands: G9F
Pockets: 1 · best druggability 0.35

Structure

x-ray diffraction · 1 distinct chain · 34% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Cholix toxin (EC 2.4.2.36)	protein	196	34% helix, 25% strand	Q5EK40

Ligands and binding sites

G9F · 2-{4-[3-(dimethylamino)propoxy]phenyl}-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one · ligand · 2 copies · chains A

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	58	0.35	0.78	13	G9F

Compared structures

3KI1 · Catalytic fragment of Cholix toxin from Vibrio Cholerae in complex with inhibitor GP-F · the same entry in another collection · chain A against A, TM-score 1.00
Q5EK40 · AlphaFold monomer V2.0 prediction for cholix toxin (Q5EK40) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 Q5EK40
Elsewhere: RCSB PDB 3KI1 · PDBe 3KI1 · UniProt Q5EK40

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