Structure of PDB 7n5x Chain A Binding Site BS01

Receptor Information
>7n5x Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMS
EDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLRE
MRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVS
DFGLSRYVLDDEYTSSGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWE
IYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKAD
ERPTFKILLSNILDVMDEE
Ligand information
Ligand ID0GW
InChIInChI=1S/C13H12N4O2/c1-2-19-12-9-6-4-3-5-8(9)7-10(14-12)11-15-13(18)17-16-11/h3-7H,2H2,1H3,(H2,15,16,17,18)
InChIKeyRHTTUBBYQVKYBV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1nc(cc2ccccc12)C3=NNC(=O)N3
OpenEye OEToolkits 2.0.7CCOc1c2ccccc2cc(n1)C3=NNC(=O)N3
ACDLabs 12.01CCOc1nc(cc2ccccc12)C=1NC(=O)NN=1
FormulaC13 H12 N4 O2
Name5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
ChEMBLCHEMBL5073944
DrugBank
ZINC
PDB chain7n5x Chain A Residue 705 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n5x 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.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L408 G409 V416 A428 T474 M477 A478 G480 L528
Binding residue
(residue number reindexed from 1)		L20 G21 V28 A40 T86 M89 A90 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:7n5x, PDBe:7n5x, PDBj:7n5x
PDBsum7n5x
PubMed34448571
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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