Structure of PDB 8stt Chain A Binding Site BS02

Receptor Information
>8stt Chain A (length=547) 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]
PIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPE
NPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKK
KSATVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGW
KGSPAIFQSSMTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIE
ELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLSWTVNDI
QKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENR
EILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARM
RGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQ
ATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGY
VTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQ
AQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSA
Ligand information
Ligand ID29T
InChIInChI=1S/C21H16N4O4/c22-13-15-12-16-17(6-3-8-25(16)14-15)29-19-5-2-1-4-18(19)28-11-10-24-9-7-20(26)23-21(24)27/h1-9,12,14H,10-11H2,(H,23,26,27)
InChIKeyUUVBMMWJHPNLHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1
OpenEye OEToolkits 1.7.6c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccn4c3cc(c4)C#N
ACDLabs 12.01N#Cc4cc3n(cccc3Oc2ccccc2OCCN1C=CC(=O)NC1=O)c4
FormulaC21 H16 N4 O4
Name8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile
ChEMBLCHEMBL3342974
DrugBank
ZINCZINC000095920816
PDB chain8stt 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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PDB8stt Exploring Novel HIV-1 Reverse Transcriptase Inhibitors with Drug Resistant Mutants: A Double Mutant Surprise.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		L100 K101 K102 K103 V179 Y188 G190 F227 W229 L234 P236 Y318
Binding residue
(residue number reindexed from 1)		L97 K98 K99 K100 V176 Y185 G187 F224 W226 L231 P233 Y311
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:8stt, PDBe:8stt, PDBj:8stt
PDBsum8stt
PubMed37861472
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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