PDBsum entry 3qlh

Transferase,hydrolase/inhibitor

PDB id: 3qlh

Contents

Protein chains

555 a.a.

407 a.a.

Ligands

MNK

T27

DMS

EDO

Metals

_MN ×2

Waters ×103

PDB id:

3qlh

Name:

Transferase,hydrolase/inhibitor

Title:

HIV-1 reverse transcriptase in complex with manicol at the rnase h active site and tmc278 (rilpivirine) at the nnrti binding pocket

Structure:

Reverse transcriptase/ribonuclease h. Chain: a. Fragment: p66 (unp residues 600-1153). Synonym: p66 rt. Engineered: yes. Reverse transcriptase/ribonuclease h. Chain: b. Fragment: p51 (unp residues 605-1027). Synonym: p51 rt.

Source:

Human immunodeficiency virus type 1. HIV-1. Organism_taxid: 11678. Gene: gag-pol, pol. Expressed in: escherichia coli. Expression_system_taxid: 511693.

Resolution:

2.70Å R-factor: 0.231 R-free: 0.251

Authors:

D.M.Himmel,K.Wojtak,J.D.Bauman,E.Arnold

Key ref:

S.Chung et al. (2011). Synthesis, activity, and structural analysis of novel α-hydroxytropolone inhibitors of human immunodeficiency virus reverse transcriptase-associated ribonuclease H. J Med Chem, 54, 4462-4473. PubMed id: 21568335

Date:

02-Feb-11 Release date: 21-Dec-11

Protein chain

P03366  (POL_HV1B1) -  Gag-Pol polyprotein from Human immunodeficiency virus type 1 group M subtype B (isolate BH10)

Seq: 1447 a.a.

Struc: 555 a.a.*

Protein chain

P03366  (POL_HV1B1) -  Gag-Pol polyprotein from Human immunodeficiency virus type 1 group M subtype B (isolate BH10)

Seq: 1447 a.a.

Struc: 407 a.a.*

* PDB and UniProt seqs differ at 5 residue positions (black crosses)

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

J Med Chem 54:4462-4473 (2011)

PubMed id: 21568335

Synthesis, activity, and structural analysis of novel α-hydroxytropolone inhibitors of human immunodeficiency virus reverse transcriptase-associated ribonuclease H.

S.Chung, D.M.Himmel, J.K.Jiang, K.Wojtak, J.D.Bauman, J.W.Rausch, J.A.Wilson, J.A.Beutler, C.J.Thomas, E.Arnold, S.F.Le Grice.

ABSTRACT

No abstract given.