Structure of PDB 8u69 Chain A Binding Site BS01

Receptor Information
>8u69 Chain A (length=551) 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
KSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGW
KGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIE
ELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWT
VNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELEL
AENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGK
YARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWT
EYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLG
KAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYAL
GIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVS
A
Ligand information
Ligand IDVQ0
InChIInChI=1S/C19H12Cl3N3O4/c20-12-1-2-16(29-14-6-11(9-23)5-13(21)7-14)17(8-12)28-4-3-25-10-15(22)18(26)24-19(25)27/h1-2,5-8,10H,3-4H2,(H,24,26,27)
InChIKeyMPBULEIWOAXAKX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=C(Cl)C(=O)NC3=O)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)OCCN2C=C(C(=O)NC2=O)Cl)Oc3cc(cc(c3)Cl)C#N
ACDLabs 12.01N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1C=C(Cl)C(=O)NC1=O
FormulaC19 H12 Cl3 N3 O4
Name3-chloro-5-{4-chloro-2-[2-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}benzonitrile
ChEMBLCHEMBL1923482
DrugBank
ZINCZINC000073156487
PDB chain8u69 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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PDB8u69 Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		K102 K103 V106 V108 V179 Y181 Y188 F227 W229 L234 P236 Y318
Binding residue
(residue number reindexed from 1)		K99 K100 V103 V105 V176 Y178 Y185 F224 W226 L231 P233 Y315
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:8u69, PDBe:8u69, PDBj:8u69
PDBsum8u69
PubMed37883896
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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