Structure of PDB 6di5 Chain A Binding Site BS01

Receptor Information
>6di5 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 IDGJ7
InChIInChI=1S/C26H26N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h3-13,17-18H,2,14-16H2,1H3,(H2,27,32)/t17-,18-/m0/s1
InChIKeyDQFJRLJIIQKNPY-ROUUACIJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)N1C[CH]2C[CH]1CN2c3ccc(C(N)=O)c(Oc4ccc(Oc5ccccc5)cc4)n3
CACTVS 3.385CCC(=O)N1C[C@@H]2C[C@H]1CN2c3ccc(C(N)=O)c(Oc4ccc(Oc5ccccc5)cc4)n3
ACDLabs 12.01CCC(=O)N1C2CC(C1)N(C2)c5ccc(C(N)=O)c(Oc4ccc(Oc3ccccc3)cc4)n5
OpenEye OEToolkits 2.0.6CCC(=O)N1C[C@@H]2C[C@H]1CN2c3ccc(c(n3)Oc4ccc(cc4)Oc5ccccc5)C(=O)N
OpenEye OEToolkits 2.0.6CCC(=O)N1CC2CC1CN2c3ccc(c(n3)Oc4ccc(cc4)Oc5ccccc5)C(=O)N
FormulaC26 H26 N4 O4
Name2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6di5 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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PDB6di5 Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		A428 K430 M449 T474 M477 C481 S538 D539
Binding residue
(residue number reindexed from 1)		A40 K42 M61 T86 M89 C93 S150 D151
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151
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:6di5, PDBe:6di5, PDBj:6di5
PDBsum6di5
PubMed30122225
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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