Structure of PDB 5fbn Chain D Binding Site BS02

Receptor Information
>5fbn Chain D (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFI
EEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRF
QTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLS
RYVLDFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTN
SETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILD
VMDEE
Ligand information
Ligand ID5WE
InChIInChI=1S/C26H30N8O2S/c1-32(2)13-4-6-20(35)33-14-3-5-19(33)24-30-21(22-23(27)28-11-15-34(22)24)17-7-9-18(10-8-17)25(36)31-26-29-12-16-37-26/h7-12,15-16,19H,3-6,13-14H2,1-2H3,(H2,27,28)(H,29,31,36)/t19-/m0/s1
InChIKeyHUXVNVAKNWKLJM-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCCC(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C(=O)Nc4sccn4)c5n2ccnc5N
OpenEye OEToolkits 2.0.4CN(C)CCCC(=O)N1CCC[C@H]1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5nccs5
CACTVS 3.385CN(C)CCCC(=O)N1CCC[CH]1c2nc(c3ccc(cc3)C(=O)Nc4sccn4)c5n2ccnc5N
OpenEye OEToolkits 2.0.4CN(C)CCCC(=O)N1CCCC1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5nccs5
FormulaC26 H30 N8 O2 S
Name4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide
ChEMBL
DrugBank
ZINCZINC000263620535
PDB chain5fbn Chain D Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fbn Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W421 Y425 S453 Q459 Y461
Binding residue
(residue number reindexed from 1)		W28 Y32 S60 Q66 Y68
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N526 D539
Catalytic site (residue number reindexed from 1) N133 D146
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:5fbn, PDBe:5fbn, PDBj:5fbn
PDBsum5fbn
PubMed26985298
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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