Structure of PDB 1dtt Chain A Binding Site BS01

Receptor Information
>1dtt Chain A (length=541) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGL
KKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETIRYQYNVLPQG
WKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKI
EELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSW
TVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELE
LAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTG
KYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWW
TEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKL
GKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYA
LGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIG
Ligand information
Ligand IDFTC
InChIInChI=1S/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)
InChIKeyVEBKSFPYWMOUBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOc1ccnc(CCNC(=S)Nc2ccc(Cl)cn2)c1F
ACDLabs 10.04S=C(Nc1ncc(Cl)cc1)NCCc2nccc(OCC)c2F
OpenEye OEToolkits 1.5.0CCOc1ccnc(c1F)CCNC(=S)Nc2ccc(cn2)Cl
FormulaC15 H16 Cl F N4 O S
NameN-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA
ChEMBL
DrugBankDB07797
ZINCZINC000003873315
PDB chain1dtt 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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PDB1dtt Phenylethylthiazolylthiourea (PETT) non-nucleoside inhibitors of HIV-1 and HIV-2 reverse transcriptases. Structural and biochemical analyses.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L100 K101 V106 V179 Y181 Y188 F227 L234 H235 Y318
Binding residue
(residue number reindexed from 1)		L100 K101 V106 V177 Y179 Y186 F225 L232 H233 Y316
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.30,IC50=5nM
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
View graph for
Biological Process
External links
PDB RCSB:1dtt, PDBe:1dtt, PDBj:1dtt
PDBsum1dtt
PubMed10681546
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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