Structure of PDB 8u6q Chain A Binding Site BS01

Receptor Information
>8u6q 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]
ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIG
PENPYNTPVFAIKKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSV
TVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGS
PAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELR
QHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVND
IQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAEN
REILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYAR
MRHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQA
TWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYV
TNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQA
QPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV
Ligand information
Ligand IDVOU
InChIInChI=1S/C22H21N3O3/c23-15-17-14-18-19(8-5-12-25(18)16-17)28-21-7-2-1-6-20(21)27-13-9-22(26)24-10-3-4-11-24/h1-2,5-8,12,14,16H,3-4,9-11,13H2
InChIKeyPEIZFCTZWSLJCB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCCC(=O)N2CCCC2)Oc3cccn4c3cc(c4)C#N
ACDLabs 12.01O=C(CCOc1ccccc1Oc1cccn2cc(C#N)cc21)N1CCCC1
CACTVS 3.385O=C(CCOc1ccccc1Oc2cccn3cc(cc23)C#N)N4CCCC4
FormulaC22 H21 N3 O3
Name(4S)-8-{2-[3-oxo-3-(pyrrolidin-1-yl)propoxy]phenoxy}indolizine-2-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain8u6q 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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PDB8u6q Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		L100 K101 K102 K103 V106 V108 Y181 Y188 G190 W229 Y318
Binding residue
(residue number reindexed from 1)		L94 K95 K96 K97 V100 V102 Y175 Y182 G184 W223 Y312
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:8u6q, PDBe:8u6q, PDBj:8u6q
PDBsum8u6q
PubMed37883896
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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