MolNFT v1 · #136449 · protein

KAPOSI'S sarcoma herpesvirus protease in complex with allosteric inhibitor

5UTE · Orf 17: “KAPOSI'S sarcoma herpesvirus protease in complex with allosteric inhibitor”. X-ray diffraction, 1 ligand (8M4), 4 pockets (best druggability 0.73). MolNFT v1 #136449 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 5UTE
Type: protein
Length: 375 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Orf 17
UniProt: O40922
Ligands: 8M4
Pockets: 4 · best druggability 0.73

Structure

x-ray diffraction · 2 distinct chains · 29% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Orf 17	protein	191	29% helix, 27% strand	O40922
B	Orf 17	protein	184	29% helix, 28% strand	O40922

Ligands and binding sites

8M4 · 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-methoxyphenyl)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

4 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	863	0.73	0.77	81	empty
2	212	0.55	0.78	25	8M4
3	137	0.47	0.77	15	8M4
4	50	0.28	0.75	9	empty

Interfaces

1 interface between chains.

A–B · 684 Å² buried · 11 hydrogen bonds · protein-protein

Compared structures

5UTE · 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 5UTE · PDBe 5UTE · UniProt O40922

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