Structure of PDB 1rti Chain A Binding Site BS01

Receptor Information
>1rti Chain A (length=543) 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
KKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLP
QGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRT
KIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKD
SWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLK
TGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET
WWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRET
KLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQ
YALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIG
Ligand information
Ligand IDHEF
InChIInChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
InChIKeyHDMHBHNRWDNNCD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(N(C(=O)NC1=O)COCCO)Sc2ccccc2
ACDLabs 10.04O=C2C(=C(Sc1ccccc1)N(C(=O)N2)COCCO)C
CACTVS 3.341CC1=C(Sc2ccccc2)N(COCCO)C(=O)NC1=O
FormulaC14 H16 N2 O4 S
Name1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
ChEMBLCHEMBL31871
DrugBankDB07892
ZINCZINC000006143164
PDB chain1rti Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rti High resolution structures of HIV-1 RT from four RT-inhibitor complexes.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L100 K101 K103 V106 Y188 P225 F227 P236
Binding residue
(residue number reindexed from 1)		L100 K101 K103 V106 Y188 P225 F227 P236
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.77,IC50=17uM
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
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Biological Process
External links
PDB RCSB:1rti, PDBe:1rti, PDBj:1rti
PDBsum1rti
PubMed7540934
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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