Structure of PDB 8u6d Chain A Binding Site BS01

Receptor Information
>8u6d Chain A (length=519) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIWRKLVDFRELNKRTQDFWEGIPHPAGLKKKKSVTV
LDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPA
IFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQH
LLRWGLTTPDKEPPFLWMGYELHPDKWTVQPIVLPEKDSQKLVGKLNWAS
QIYPGIKVRQLSKIPLTAELAENREILKEPVHGVYYDPSKDLIAEIQKQG
QGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIW
GKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEP
IVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIY
LALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYL
AWVPAHKGIGGNEQVDKLV
Ligand information
Ligand IDVTS
InChIInChI=1S/C19H16Cl2N2O3/c1-3-19(24)23(2)6-7-25-15-4-5-17(21)18(11-15)26-16-9-13(12-22)8-14(20)10-16/h3-5,8-11H,1,6-7H2,2H3
InChIKeyMYJVBQAXXKBPNA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1Oc1cc(C#N)cc(Cl)c1)OCCN(C)C(=O)C=C
OpenEye OEToolkits 2.0.7CN(CCOc1ccc(c(c1)Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C
CACTVS 3.385CN(CCOc1ccc(Cl)c(Oc2cc(Cl)cc(c2)C#N)c1)C(=O)C=C
FormulaC19 H16 Cl2 N2 O3
NameN-{2-[4-chloro-3-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain8u6d 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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PDB8u6d Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		P95 K101 K102 K103 V106 Y181 Y188 W229 Y318
Binding residue
(residue number reindexed from 1)		P87 K93 K94 K95 V98 Y173 Y180 W217 Y285
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:8u6d, PDBe:8u6d, PDBj:8u6d
PDBsum8u6d
PubMed37883896
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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