MolNFT v1 · #74338 · protein

MDR769 HIV-1 protease complexed with MA/CA hepta-peptide

3OTS · Multi-drug resistant HIV-1 protease: “MDR769 HIV-1 protease complexed with MA/CA hepta-peptide”. X-ray diffraction, 1 pocket (best druggability 0.67). MolNFT v1 #74338 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3OTS
Type: protein
Length: 205 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Multi-drug resistant HIV-1 protease; MA/CA substrate peptide
UniProt: Q9QM22, Q9YYS4
Pockets: 1 · best druggability 0.67

Structure

x-ray diffraction · 2 distinct chains · 7% helix, 49% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Multi-drug resistant HIV-1 protease	protein	99	7% helix, 52% strand	Q9QM22
P	MA/CA substrate peptide	protein	7	0% helix, 14% strand	Q9YYS4

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	501	0.67	0.78	49	empty

Interfaces

3 interfaces between chains.

A–B · 1533 Å² buried · 39 hydrogen bonds · protein-protein
B–P · 388 Å² buried · 9 hydrogen bonds · protein-protein
A–P · 297 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

3OTS · MDR769 HIV-1 protease complexed with MA/CA hepta-peptide · 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 Q9QM22
Every structure of UniProt Q9YYS4
Elsewhere: RCSB PDB 3OTS · PDBe 3OTS · UniProt Q9QM22 · UniProt Q9YYS4

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