Structure of PDB 8u6r Chain A Binding Site BS01

Receptor Information
>8u6r Chain A (length=546) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIG
PENPYNTPVFAIKKKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKK
KSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINPGIRYQYNVLPQGWKGS
PAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELR
QHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVND
IQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAEN
REILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYAR
MRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYW
QATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAG
YVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGII
QAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLV
Ligand information
Ligand IDVP2
InChIInChI=1S/C20H17F2N3O3/c21-19(22)12-24-20(26)7-9-27-17-4-1-2-5-18(17)28-16-6-3-8-25-13-14(11-23)10-15(16)25/h1-6,8,10,13,19H,7,9,12H2,(H,24,26)
InChIKeyPTNLADVCXMBZFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)CNC(=O)CCOc1ccccc1Oc2cccn3cc(cc23)C#N
ACDLabs 12.01FC(F)CNC(=O)CCOc1ccccc1Oc1cccn2cc(cc12)C#N
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCCC(=O)NCC(F)F)Oc2cccn3c2cc(c3)C#N
FormulaC20 H17 F2 N3 O3
Name3-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N-(2,2-difluoroethyl)propanamide
ChEMBL
DrugBank
ZINC
PDB chain8u6r 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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PDB8u6r Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Resolution2.87 Å
Binding residue
(original residue number in PDB)		L100 K101 K102 V106 V108 V179 Y181 Y188 G190 F227 W229 L234 H235 Y318
Binding residue
(residue number reindexed from 1)		L97 K98 K99 V103 V105 V173 Y175 Y182 G184 F221 W223 L228 H229 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:8u6r, PDBe:8u6r, PDBj:8u6r
PDBsum8u6r
PubMed37883896
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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