Structure of PDB 5j4v Chain A Binding Site BS02

Receptor Information
>5j4v Chain A (length=358) Species: 10632 (JC polyomavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKQVSWKLVTQYALDTKCEDVFLLMGMYLNFQEAPAACAACAAADQPNHF
NHHEKHYYNAQIFADSKNQKSICQQAVDTVAAKQRVDSLHMTREEMLVER
FNFLLDKMDLIFGAHGNAVLEQYMAGVAWIHCLLPQMDTVIYEFLKCIVL
NIPKKRYWLFKGPIDSGKTTLAAALLDLCGGKSLNVNMPLERLNFELGVG
IDQFMVVFEDVKGTGAESRDLPSGHGISNLDCLRDYLDGSVKVNLERRTQ
VFPPGIVTMNEYSVPRTLQARFVRQIDFRPKAYLRKSLSCSEYLLEKRIL
QSGMTLLLLLIWFRPVADFAAAIHERIVQWKERLDLEISMYTFSTMKANV
GMGAPILD
Ligand information
Ligand ID6JH
InChIInChI=1S/C17H11N3OS/c1-2-5-12(6-3-1)21-16-13(7-4-9-19-16)17-20-14-8-10-18-11-15(14)22-17/h1-11H
InChIKeyBEFVRNYCLDLVCZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc(cc1)Oc2c(cccn2)c3nc4ccncc4s3
CACTVS 3.385O(c1ccccc1)c2ncccc2c3sc4cnccc4n3
ACDLabs 12.01c1ccccc1Oc4c(c3nc2ccncc2s3)cccn4
FormulaC17 H11 N3 O S
Name2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine
ChEMBLCHEMBL4519588
DrugBank
ZINCZINC000584904671
PDB chain5j4v Chain A Residue 704 [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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PDB5j4v Fragment-Based Discovery of Dual JC Virus and BK Virus Helicase Inhibitors.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		W394 L398 D430 S431 G432 P550 K551 L554 R555 L558 L565
Binding residue
(residue number reindexed from 1)		W129 L133 D165 S166 G167 P280 K281 L284 R285 L288 L295
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.85,IC50=1.4uM
BindingDB: IC50=1400nM
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0005524 ATP binding
Biological Process
GO:0006260 DNA replication

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Molecular Function
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Biological Process
External links
PDB RCSB:5j4v, PDBe:5j4v, PDBj:5j4v
PDBsum5j4v
PubMed27385654
UniProtP03072|LT_POVJC Large T antigen

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