MolNFT v1 · #136504 · protein

KAPOSI'S sarcoma herpesvirus protease in complex with allosteric inhibitor

5UV3 · Orf 17: “KAPOSI'S sarcoma herpesvirus protease in complex with allosteric inhibitor”. X-ray diffraction, 1 ligand (8N4), 3 pockets (best druggability 0.72). MolNFT v1 #136504 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 5UV3
Type: protein
Length: 380 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Orf 17
UniProt: O40922
Ligands: 8N4
Pockets: 3 · best druggability 0.72

Structure

x-ray diffraction · 2 distinct chains · 28% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Orf 17	protein	193	27% helix, 26% strand	O40922
B	Orf 17	protein	187	28% helix, 27% strand	O40922

Ligands and binding sites

8N4 · 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid · ligand · 3 copies · chains A, B

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

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	774	0.72	0.77	64	empty
2	211	0.54	0.77	21	8N4
3	146	0.47	0.76	16	8N4

Interfaces

1 interface between chains.

A–B · 611 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

5UV3 · Kaposi's Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor · 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 O40922
Elsewhere: RCSB PDB 5UV3 · PDBe 5UV3 · UniProt O40922

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