Structure of PDB 3k2p Chain B Binding Site BS03

Receptor Information
>3k2p Chain B (length=131) Species: 11678 (Human immunodeficiency virus type 1 BH10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQK
TELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLI
KKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR
Ligand information
Ligand IDJTH
InChIInChI=1S/C10H12O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h3-6H,1-2H3,(H2,11,12,13)
InChIKeyHVGNSPLLPQWYGC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)C1=CC=C(O)C(=O)C(=C1)O
ACDLabs 11.02O=C1C(O)=CC=C(C=C1O)C(C)C
OpenEye OEToolkits 1.7.0CC(C)C1=CC=C(C(=O)C(=C1)O)O
FormulaC10 H12 O3
Name2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one;
beta-thujaplicinol
ChEMBLCHEMBL550937
DrugBank
ZINCZINC000005447539
PDB chain3k2p Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3k2p Structure of HIV-1 reverse transcriptase with the inhibitor beta-Thujaplicinol bound at the RNase H active site.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		D443 H539 R557
Binding residue
(residue number reindexed from 1)		D17 H113 R131
Annotation score1
Binding affinityMOAD: Kd=6uM
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004523 RNA-DNA hybrid ribonuclease activity

View graph for
Molecular Function
External links
PDB RCSB:3k2p, PDBe:3k2p, PDBj:3k2p
PDBsum3k2p
PubMed20004166
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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