Structure of PDB 7n5r Chain A Binding Site BS01

Receptor Information
>7n5r Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMS
EDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLRE
MRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVS
DFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMW
EIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKA
DERPTFKILLSNILDVMDEE
Ligand information
Ligand ID0UW
InChIInChI=1S/C8H7N3O/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)
InChIKeyFFSXNTGAFSVILG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NNC(=O)N2
ACDLabs 12.01O=C1NC(=NN1)c1ccccc1
CACTVS 3.385O=C1NN=C(N1)c2ccccc2
FormulaC8 H7 N3 O
Name5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
ChEMBLCHEMBL93815
DrugBank
ZINCZINC000018182337
PDB chain7n5r Chain A Residue 704 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n5r Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		L408 A428 T474 M477 G480 L528
Binding residue
(residue number reindexed from 1)		L20 A40 T86 M89 G92 L140
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7n5r, PDBe:7n5r, PDBj:7n5r
PDBsum7n5r
PubMed34448571
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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