Structure of PDB 8u6s Chain A Binding Site BS01

Receptor Information
>8u6s Chain A (length=544) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PISPIETVPVKLKPGMDGPKVKQWPTEEKIKALVEICTEMEKEGKISKIG
PENPYNTPVFAIKKKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKS
VTVLDVGDAYFSVPLDEDFRKYTAFTINNETPGIRYQYNVLPQGWKGSPA
IFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQH
LLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQ
KLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENRE
ILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMR
GAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQA
TWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYV
TNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQA
QPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV
Ligand information
Ligand IDVPB
InChIInChI=1S/C22H21N3O4/c23-15-17-14-18-19(6-3-8-25(18)16-17)29-21-5-2-1-4-20(21)28-11-7-22(26)24-9-12-27-13-10-24/h1-6,8,14,16H,7,9-13H2
InChIKeyQXEAIZYIBWVAEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(CCOc1ccccc1Oc2cccn3cc(cc23)C#N)N4CCOCC4
ACDLabs 12.01O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc21)N1CCOCC1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCCC(=O)N2CCOCC2)Oc3cccn4c3cc(c4)C#N
FormulaC22 H21 N3 O4
Name(4S)-8-{2-[3-(morpholin-4-yl)-3-oxopropoxy]phenoxy}indolizine-2-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain8u6s Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8u6s Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Resolution2.99 Å
Binding residue
(original residue number in PDB)		L100 K101 K102 V106 V108 Y181 Y188 F227 W229 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		L95 K96 K97 V101 V103 Y173 Y180 F219 W221 H227 P228 Y310
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:8u6s, PDBe:8u6s, PDBj:8u6s
PDBsum8u6s
PubMed37883896
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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