Structure of PDB 8u6t Chain A Binding Site BS01

Receptor Information
>8u6t Chain A (length=549) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKK
KSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNPGIRYQYNVLPQGWKG
SPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEEL
RQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVN
DIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAE
NREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYA
RMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEY
WQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKA
GYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGI
IQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSA
Ligand information
Ligand IDVO8
InChIInChI=1S/C29H23N3O4/c1-2-28(33)32-24-10-4-3-9-23(24)31(29(32)34)16-17-35-26-11-5-6-12-27(26)36-25-13-7-8-21-18-20(19-30)14-15-22(21)25/h3-15,18H,2,16-17H2,1H3
InChIKeyLHEUAVBYYKCINL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1c2ccccc2N(C1=O)CCOc3ccccc3Oc4cccc5c4ccc(c5)C#N
ACDLabs 12.01N#Cc1ccc2c(c1)cccc2Oc1ccccc1OCCN1c2ccccc2N(C(=O)CC)C1=O
CACTVS 3.385CCC(=O)N1C(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)c5ccccc15
FormulaC29 H23 N3 O4
Name5-(2-{2-[2-oxo-3-(prop-2-enoyl)-2,3-dihydro-1H-benzimidazol-1-yl]ethoxy}phenoxy)naphthalene-2-carbonitrile
ChEMBL
DrugBank
ZINC
PDB chain8u6t 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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PDB8u6t Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L100 K101 K102 K103 V106 V179 Y181 Y188 G190 F227 W229 L234 P236 Y318
Binding residue
(residue number reindexed from 1)		L97 K98 K99 K100 V103 V174 Y176 Y183 G185 F222 W224 L229 P231 Y313
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:8u6t, PDBe:8u6t, PDBj:8u6t
PDBsum8u6t
PubMed37883896
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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