Structure of PDB 1rev Chain A Binding Site BS01

Receptor Information
>1rev Chain A (length=525) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPE
NPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKK
KSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGW
KGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIE
ELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT
VNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELEL
AENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGK
YARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWT
EYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDAGYVTNRGRQ
KVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSE
SELVNQIIEQLIKKEKVYLAWVPAH
Ligand information
Ligand IDTB9
InChIInChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyRCSLUNOLLUVOOG-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=C(C)C
ACDLabs 10.04S=C2N3c1c(cc(Cl)cc1N2)CN(C(C3)C)C\C=C(/C)C
CACTVS 3.341C[CH]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23
OpenEye OEToolkits 1.5.0CC1CN2c3c(cc(cc3NC2=S)Cl)CN1CC=C(C)C
CACTVS 3.341C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1CC=C(C)C)c23
FormulaC16 H20 Cl N3 S
Name4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE
ChEMBLCHEMBL293498
DrugBankDB08598
ZINC
PDB chain1rev Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1rev The structure of HIV-1 reverse transcriptase complexed with 9-chloro-TIBO: lessons for inhibitor design.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L100 K101 V106 Y181 Y188 W229 L234 H235
Binding residue
(residue number reindexed from 1)		L97 K98 V103 Y178 Y185 W226 L231 H232
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.48,Ki=33nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1rev, PDBe:1rev, PDBj:1rev
PDBsum1rev
PubMed8535785
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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