Structure of PDB 8dxi Chain B Binding Site BS01

Receptor Information
>8dxi Chain B (length=415) Species: 11678 (Human immunodeficiency virus type 1 BH10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPEN
PYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKK
SVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWK
GSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEE
LRQHLLRWGLEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGK
LNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEP
VHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTN
DVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPE
WEFVNTPPLVKLWYQ
Ligand information
Ligand IDFMQ
InChIInChI=1S/C11H11FN2O/c1-8-9(7-15)6-13-14(8)11-4-2-10(12)3-5-11/h2-6,15H,7H2,1H3
InChIKeyQJPGMVFNIWHOIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(cnn1c2ccc(cc2)F)CO
CACTVS 3.370Cc1n(ncc1CO)c2ccc(F)cc2
ACDLabs 12.01Fc1ccc(cc1)n2ncc(c2C)CO
FormulaC11 H11 F N2 O
Name[1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol
ChEMBLCHEMBL2326883
DrugBank
ZINCZINC000000161957
PDB chain8dxi Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dxi Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		W24 P25 E399 T400 W402
Binding residue
(residue number reindexed from 1)		W20 P21 E386 T387 W389
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:0003964 RNA-directed DNA polymerase activity
Biological Process
GO:0006278 RNA-templated DNA biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8dxi, PDBe:8dxi, PDBj:8dxi
PDBsum8dxi
PubMed37115705
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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