Structure of PDB 1rt5 Chain A Binding Site BS01

Receptor Information
>1rt5 Chain A (length=537) Species: 11706 (HIV-1 M:B_HXB2R) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGL
KKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINIRYQYNVLPQGWKG
SPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEEL
RQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVN
DIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAE
NREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYA
RMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEY
WQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKA
GYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGI
IQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGI
Ligand information
Ligand IDUC2
InChIInChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+
InChIKeyPLGIIOKXCKDKEU-VXLYETTFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1occc1C(=S)Nc2ccc(Cl)c(\C=N\OC(C)(C)C)c2
OpenEye OEToolkits 1.5.0Cc1c(cco1)C(=S)Nc2ccc(c(c2)C=NOC(C)(C)C)Cl
ACDLabs 10.04S=C(Nc1cc(\C=N\OC(C)(C)C)c(Cl)cc1)c2c(occ2)C
CACTVS 3.341Cc1occc1C(=S)Nc2ccc(Cl)c(C=NOC(C)(C)C)c2
OpenEye OEToolkits 1.5.0Cc1c(cco1)C(=S)Nc2ccc(c(c2)\C=N\OC(C)(C)C)Cl
FormulaC17 H19 Cl N2 O2 S
NameN-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE;
UC10
ChEMBLCHEMBL99965
DrugBankDB08680
ZINCZINC000006483660
PDB chain1rt5 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1rt5 Crystal structures of HIV-1 reverse transcriptase in complex with carboxanilide derivatives.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L100 K101 V106 V179 Y181 Y188 W229 L234 H235 Y318
Binding residue
(residue number reindexed from 1)		L100 K101 V106 V174 Y176 Y183 W224 L229 H230 Y313
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1rt5, PDBe:1rt5, PDBj:1rt5
PDBsum1rt5
PubMed9772165
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]