PDBsum entry 3qrs

Hydrolase/hydrolase inhibitor

PDB id: 3qrs

Contents

Protein chains

99 a.a.

Ligands

NK8

Metals

_CL ×3

Waters ×250

PDB id:

3qrs

Name:

Hydrolase/hydrolase inhibitor

Title:

HIV-1 protease (mutant q7k l33i l63i) in complex with a three-armed pyrrolidine-based inhibitor

Structure:

Protease. Chain: a, b. Synonym: pr, retropepsin. Engineered: yes. Mutation: yes

Source:

Human immunodeficiency virus type 1 (bru isolate). HIV-1. Organism_taxid: 11686. Expressed in: escherichia coli. Expression_system_taxid: 562.

Resolution:

1.59Å R-factor: 0.214 R-free: 0.243

Authors:

I.Lindemann,A.Heine,G.Klebe

Key ref:

I.Lindemann et al. Design of a series of novel three-Armed pyrrolidine-B inhibitors for HIV-1 protease. To be published, .

Date:

18-Feb-11 Release date: 22-Feb-12

Protein chains

P03367  (POL_HV1BR) -  Gag-Pol polyprotein from Human immunodeficiency virus type 1 group M subtype B (isolate BRU/LAI)

Seq: 1447 a.a.

Struc: 99 a.a.*

* PDB and UniProt seqs differ at 3 residue positions (black crosses)

Enzyme reactions

• Enzyme class 1: E.C.2.7.7.49 - RNA-directed Dna polymerase.
• Reaction: DNA(n) + a 2'-deoxyribonucleoside 5'-triphosphate = DNA(n+1) + diphosphate
• Enzyme class 2: E.C.2.7.7.7 - DNA-directed Dna polymerase.
• Reaction: DNA(n) + a 2'-deoxyribonucleoside 5'-triphosphate = DNA(n+1) + diphosphate
• Enzyme class 3: E.C.3.1.13.2 - exoribonuclease H.
• Reaction: Exonucleolytic cleavage to 5'-phosphomonoester oligonucleotides in both 5'- to 3'- and 3'- to 5'-directions.
• Enzyme class 4: E.C.3.1.26.13 - retroviral ribonuclease H.
• Enzyme class 5: E.C.3.4.23.16 - HIV-1 retropepsin.
• Reaction: Specific for a P1 residue that is hydrophobic, and P1' variable, but often Pro.

Note, where more than one E.C. class is given (as above), each may correspond to a different protein domain or, in the case of polyprotein precursors, to a different mature protein.

Molecule diagrams generated from .mol files obtained from the KEGG ftp site