Structure of PDB 8u6e Chain A Binding Site BS01

Receptor Information
>8u6e Chain A (length=541) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGL
KKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLP
QGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRT
KIEELRQHLLRWGLTTPDKQKEPPFLWMGYELHPDKWTVQPIVLPSWTQK
LVGKLNWASQIYPGIKVRQLSKLLALTEVIPLTEEAELELAENREILKEP
VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTN
DVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPE
WEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGR
QKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKS
ESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSA
Ligand information
Ligand IDVTV
InChIInChI=1S/C19H16Cl2N2O2/c1-3-19(24)23(2)7-6-13-4-5-17(21)18(10-13)25-16-9-14(12-22)8-15(20)11-16/h3-5,8-11H,1,6-7H2,2H3
InChIKeyPBOUIGVVAWCXLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)CCN(C)C(=O)C=C
CACTVS 3.385CN(CCc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C
OpenEye OEToolkits 2.0.7CN(CCc1ccc(c(c1)Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C
FormulaC19 H16 Cl2 N2 O2
NameN-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]ethyl}-N-methylprop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain8u6e 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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PDB8u6e Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		K101 K102 K103 V106 Y181 Y188 G190 F227 W229 L234 H235 P236 Y318
Binding residue
(residue number reindexed from 1)		K101 K102 K103 V106 Y181 Y188 G190 F225 W227 L232 H233 P234 Y305
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:8u6e, PDBe:8u6e, PDBj:8u6e
PDBsum8u6e
PubMed37883896
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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