PDBsum entry 2rki

Transferase

PDB id: 2rki

Contents

Protein chains

557 a.a. *

402 a.a. *

Ligands

TT1

GOL

SO4 ×5

Metals

_MG

_CL ×5

Waters ×297

* Residue conservation analysis

PDB id:

2rki

Name:

Transferase

Title:

Crystal structure of HIV-1 reverse transcriptase (rt) in complex with a triazole derived nnrti

Structure:

HIV-1 reverse transcriptase (rt) p66. Chain: a. Engineered: yes. HIV-1 reverse transcriptase (rt) p51. Chain: b. Engineered: yes

Source:

Human immunodeficiency virus 1. Organism_taxid: 11676. Gene: gag-pol. Expressed in: escherichia coli. Expression_system_taxid: 562.

Resolution:

2.30Å R-factor: 0.216 R-free: 0.270

Authors:

E.B.Lansdon,T.A.Kirschberg

Key ref:

T.A.Kirschberg et al. (2008). Triazole derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase--structure-activity relationships and crystallographic analysis. Bioorg Med Chem Lett, 18, 1131-1134. PubMed id: 18083512

Date:

16-Oct-07 Release date: 22-Apr-08

Protein chain

P04585  (POL_HV1H2) -  Gag-Pol polyprotein from Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)

Seq: 1435 a.a.

Struc: 557 a.a.

Protein chain

P04585  (POL_HV1H2) -  Gag-Pol polyprotein from Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)

Seq: 1435 a.a.

Struc: 402 a.a.

Enzyme reactions

• Enzyme class 1: Chains A, B: E.C.2.7.7.- - ?????
• Enzyme class 2: Chains A, B: E.C.2.7.7.49 - RNA-directed Dna polymerase.
• Reaction: DNA(n) + a 2'-deoxyribonucleoside 5'-triphosphate = DNA(n+1) + diphosphate
• Enzyme class 3: Chains A, B: E.C.2.7.7.7 - DNA-directed Dna polymerase.
• Reaction: DNA(n) + a 2'-deoxyribonucleoside 5'-triphosphate = DNA(n+1) + diphosphate
• Enzyme class 4: Chains A, B: E.C.3.1.-.-
• Enzyme class 5: Chains A, B: 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 6: Chains A, B: E.C.3.1.26.13 - retroviral ribonuclease H.
• Enzyme class 7: Chains A, B: 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

reference

Bioorg Med Chem Lett 18:1131-1134 (2008)

PubMed id: 18083512

Triazole derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase--structure-activity relationships and crystallographic analysis.

T.A.Kirschberg, M.Balakrishnan, W.Huang, R.Hluhanich, N.Kutty, A.C.Liclican, D.J.McColl, N.H.Squires, E.B.Lansdon.

ABSTRACT

A series of 3,4,5-trisubstituted 1,2,4-4H triazole derivatives was synthesized and investigated for HIV-1 reverse transcriptase inhibition. An X-ray structure with HIV-1 RT secured the binding mode and allowed the key interactions with the enzyme to be identified.