Structure of PDB 7r60 Chain A Binding Site BS01

Receptor Information
>7r60 Chain A (length=271) 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
DERPTFKILLSNILDVMDEES
Ligand information
Ligand ID2IE
InChIInChI=1S/C26H27N3O4/c1-2-24(30)29-14-6-7-18(17-29)19-15-23(25(27)31)26(28-16-19)33-22-12-10-21(11-13-22)32-20-8-4-3-5-9-20/h3-5,8-13,15-16,18H,2,6-7,14,17H2,1H3,(H2,27,31)/t18-/m0/s1
InChIKeyKPAVXBRYORHPKS-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC[C@@H](C1)c2cc(c(nc2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
ACDLabs 12.01O=C(CC)N1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
CACTVS 3.385CCC(=O)N1CCC[C@@H](C1)c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(c2)C(N)=O
CACTVS 3.385CCC(=O)N1CCC[CH](C1)c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(c2)C(N)=O
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC(C1)c2cc(c(nc2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
FormulaC26 H27 N3 O4
Name2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7r60 Chain A Residue 701 [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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PDB7r60 Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		A428 M449 I472 T474 C481 N484 D539
Binding residue
(residue number reindexed from 1)		A40 M61 I84 T86 C93 N96 D151
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7r60, PDBe:7r60, PDBj:7r60
PDBsum7r60
PubMed34582626
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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