Structure of PDB 8stu Chain A Binding Site BS02

Receptor Information
>8stu Chain A (length=539) 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]
VPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISK
IGPENPYNTPVFAIKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKS
ATVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKG
SPAIFQSSMTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIEEL
RQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVN
DIQKLVGKLNWASQIYPGIKVRQLSKLLRLTIPLTEEAELELAENREILK
EPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAH
TNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWI
PEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNK
GRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPD
KSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDK
Ligand information
Ligand IDH9Y
InChIInChI=1S/C21H14F2N4O4/c22-14-1-2-17(19(8-14)30-6-5-26-4-3-20(28)25-21(26)29)31-18-9-15(23)12-27-11-13(10-24)7-16(18)27/h1-4,7-9,11-12H,5-6H2,(H,25,28,29)
InChIKeyZZRRYEXYIVBDNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cn4c3cc(c4)C#N)F
CACTVS 3.385Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1
ACDLabs 12.01N#Cc2cc1c(cc(cn1c2)F)Oc3ccc(cc3OCCN4C(NC(=O)C=C4)=O)F
FormulaC21 H14 F2 N4 O4
Name8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile
ChEMBLCHEMBL3342978
DrugBank
ZINCZINC000210929423
PDB chain8stu Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8stu Exploring Novel HIV-1 Reverse Transcriptase Inhibitors with Drug Resistant Mutants: A Double Mutant Surprise.
Resolution2.76 Å
Binding residue
(original residue number in PDB)		L100 V108 V179 C181 Y188 G190 W229 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		L95 V103 V174 C176 Y183 G185 W224 L229 H230 P231 Y307
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
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Biological Process
External links
PDB RCSB:8stu, PDBe:8stu, PDBj:8stu
PDBsum8stu
PubMed37861472
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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