Structure of PDB 7n5y Chain A Binding Site BS01

Receptor Information
>7n5y 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 ID0CI
InChIInChI=1S/C18H19N5O3/c1-2-15(24)23-8-7-12(10-23)26-17-13-6-4-3-5-11(13)9-14(19-17)16-20-18(25)22-21-16/h3-6,9,12H,2,7-8,10H2,1H3,(H2,20,21,22,25)/t12-/m0/s1
InChIKeyHTXPJYDZXSMZTC-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(C1)Oc2c3ccccc3cc(n2)C4=NNC(=O)N4
CACTVS 3.385CCC(=O)N1CC[CH](C1)Oc2nc(cc3ccccc23)C4=NNC(=O)N4
ACDLabs 12.01CCC(=O)N1CCC(C1)Oc1nc(cc2ccccc12)C=1NC(=O)NN=1
OpenEye OEToolkits 2.0.7CCC(=O)N1CC[C@@H](C1)Oc2c3ccccc3cc(n2)C4=NNC(=O)N4
CACTVS 3.385CCC(=O)N1CC[C@@H](C1)Oc2nc(cc3ccccc23)C4=NNC(=O)N4
FormulaC18 H19 N5 O3
Name5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
ChEMBL
DrugBank
ZINC
PDB chain7n5y Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n5y 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.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L408 A428 T474 M477 G480 C481 R525 L528
Binding residue
(residue number reindexed from 1)		L20 A40 T86 M89 G92 C93 R137 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:7n5y, PDBe:7n5y, PDBj:7n5y
PDBsum7n5y
PubMed34448571
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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