Structure of PDB 1tv6 Chain A Binding Site BS01

Receptor Information
>1tv6 Chain A (length=535) 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
KIEELRQHLLRWGLTTPDKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTV
NDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELA
ENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKY
ARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTE
YWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGK
AGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALG
IIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAH
Ligand information
Ligand IDCP9
InChIInChI=1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3
InChIKeyWUOLYUKMMRCXGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2Sc1ccccc1N2Cc5ccc(n3c4ccncc4nc3C)cc5
CACTVS 3.341Cc1nc2cnccc2n1c3ccc(CN4C(=O)Sc5ccccc45)cc3
OpenEye OEToolkits 1.5.0Cc1nc2cnccc2n1c3ccc(cc3)CN4c5ccccc5SC4=O
FormulaC21 H16 N4 O S
Name3-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-1-YL)BENZYL]-3H-BENZOTHIAZOL-2-ONE;
CP-94,707
ChEMBL
DrugBankDB07578
ZINCZINC000000591635
PDB chain1tv6 Chain A Residue 561 [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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PDB1tv6 Structure of HIV-1 reverse transcriptase bound to an inhibitor active against mutant RTs resistant to other non-nucleoside inhibitors
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L100 V106 V108 Y181 Y188 P225 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		L100 V106 V108 Y181 Y188 P221 L230 H231 P232 Y314
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.40,IC50=4uM
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:1tv6, PDBe:1tv6, PDBj:1tv6
PDBsum1tv6
PubMed15249669
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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