Structure of PDB 5fbo Chain A Binding Site BS02

Receptor Information
>5fbo Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDE
FIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRH
RFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFG
LSSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNS
ETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDV
MDEES
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 chain5fbo Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fbo Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis.
Resolution1.894 Å
Binding residue
(original residue number in PDB)		S394 W395 I397 W421 Y425 S453 Y461
Binding residue
(residue number reindexed from 1)		S3 W4 I6 W30 Y34 S62 Y70
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539 F559
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 F155
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:5fbo, PDBe:5fbo, PDBj:5fbo
PDBsum5fbo
PubMed26985298
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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