Structure of PDB 8stp Chain A Binding Site BS01

Receptor Information
>8stp 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]
SPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGP
ENPYNTPVFAIKKSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKK
SVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWK
GSPAIFQSSMTKILEPFAAQNPDIVICQYMDDLYVGSDLEIGQHRTKIEE
LRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTV
NDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELA
ENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKY
ARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTE
YWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGK
AGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALG
IIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQ
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 chain8stp Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8stp Exploring Novel HIV-1 Reverse Transcriptase Inhibitors with Drug Resistant Mutants: A Double Mutant Surprise.
Resolution3.09 Å
Binding residue
(original residue number in PDB)		L100 K102 K103 V106 V108 Y188 G190 F227 W229 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		L96 K98 K99 V102 V104 Y184 G186 F223 W225 L230 H231 P232 Y314
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:8stp, PDBe:8stp, PDBj:8stp
PDBsum8stp
PubMed37861472
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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