Structure of PDB 4qag Chain A Binding Site BS03

Receptor Information
>4qag Chain A (length=133) 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]
LWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTN
QKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQ
LIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR
Ligand information
Ligand IDF95
InChIInChI=1S/C11H8O6/c12-7-2-1-6-5(3-8(13)14)4-9(15)17-11(6)10(7)16/h1-2,4,12,16H,3H2,(H,13,14)
InChIKeyLNRFNPKOQGRTFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CC=1c2c(OC(=O)C=1)c(O)c(O)cc2
OpenEye OEToolkits 1.7.6c1cc(c(c2c1C(=CC(=O)O2)CC(=O)O)O)O
CACTVS 3.370OC(=O)CC1=CC(=O)Oc2c(O)c(O)ccc12
FormulaC11 H8 O6
Name(7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid
ChEMBL
DrugBank
ZINCZINC000001237931
PDB chain4qag Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qag Structure of a Dihydroxycoumarin Active-Site Inhibitor in Complex with the RNase H Domain of HIV-1 Reverse Transcriptase and Structure-Activity Analysis of Inhibitor Analogs.
Resolution1.712 Å
Binding residue
(original residue number in PDB)		D443 E478 D498 S499 H539
Binding residue
(residue number reindexed from 1)		D19 E54 D74 S75 H115
Annotation score1
Binding affinityMOAD: ic50=4.8uM
PDBbind-CN: -logKd/Ki=5.32,IC50=4.8uM
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:4qag, PDBe:4qag, PDBj:4qag
PDBsum4qag
PubMed24840303
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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