MolNFT v1 · #94934 · protein

Ebola virus VP35 bound to small molecule

4IBC · Polymerase cofactor VP35: “Ebola virus VP35 bound to small molecule”. X-ray diffraction, 1 ligand (12G), 1 pocket (best druggability 0.72). MolNFT v1 #94934 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4IBC
Type: protein
Length: 246 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Polymerase cofactor VP35
UniProt: Q05127
Ligands: 12G
Pockets: 1 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 52% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Polymerase cofactor VP35	protein	123	52% helix, 13% strand	Q05127

Ligands and binding sites

12G · {4-[(2R)-3-(2-chlorobenzoyl)-2-(2-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]phenyl}acetic acid · ligand · 2 copies · chains A, B
DMS · Dimethyl sulfoxide · additive · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	940	0.72	0.76	68	12G

Interfaces

1 interface between chains.

A–B · 242 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

4IBC · Ebola virus VP35 bound to small molecule · 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 Q05127
Elsewhere: RCSB PDB 4IBC · PDBe 4IBC · UniProt Q05127

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