Structure of PDB 6aoc Chain A Binding Site BS03

Receptor Information
>6aoc Chain A (length=555) 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]
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGL
KKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLP
QGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRT
KIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKD
SWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLK
TGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET
WWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRET
KLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQ
YALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDK
LVSAG
Ligand information
Ligand IDZW2
InChIInChI=1S/C13H10N2O3S/c16-12-10-7-9(6-8-4-2-1-3-5-8)19-11(10)14-13(17)15(12)18/h1-5,7,18H,6H2,(H,14,17)
InChIKeyBATRIMGMBZXTOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1(=O)N(C(=O)Nc2c1cc(s2)Cc3ccccc3)O
CACTVS 3.385ON1C(=O)Nc2sc(Cc3ccccc3)cc2C1=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cc2cc3c(s2)NC(=O)N(C3=O)O
FormulaC13 H10 N2 O3 S
Name6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
ChEMBLCHEMBL4172336
DrugBank
ZINC
PDB chain6aoc 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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PDB6aoc Design, synthesis and biological evaluations of N-Hydroxy thienopyrimidine-2,4-diones as inhibitors of HIV reverse transcriptase-associated RNase H.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D443 D498 A538 H539
Binding residue
(residue number reindexed from 1)		D443 D498 A538 H539
Annotation score1
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:0003964 RNA-directed DNA polymerase activity
GO:0004523 RNA-DNA hybrid ribonuclease activity
Biological Process
GO:0006278 RNA-templated DNA biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6aoc, PDBe:6aoc, PDBj:6aoc
PDBsum6aoc
PubMed29031062
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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