Structure of PDB 5j5s Chain B Binding Site BS01

Receptor Information
>5j5s Chain B (length=258) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKDAWEIPRESLRLEVKLGQFGEVWMGTWNGTTRVAIKTLKPGTMSPEAF
LQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKY
LRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGP
IKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQV
ERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEP
QYQPGENL
Ligand information
Ligand ID6G3
InChIInChI=1S/C27H23F3N6O/c1-15(2)25-35-22(23-24(31)32-12-13-36(23)25)20-10-11-21(19-9-4-3-8-18(19)20)34-26(37)33-17-7-5-6-16(14-17)27(28,29)30/h3-15H,1-2H3,(H2,31,32)(H2,33,34,37)
InChIKeyMEJKZYOOTMLMBA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1nc(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c4ccccc24)c5n1ccnc5N
ACDLabs 12.01c2nc(c1c(nc(C(C)C)n1c2)c3ccc(c4ccccc34)NC(Nc5cc(ccc5)C(F)(F)F)=O)N
OpenEye OEToolkits 2.0.4CC(C)c1nc(c2n1ccnc2N)c3ccc(c4c3cccc4)NC(=O)Nc5cccc(c5)C(F)(F)F
FormulaC27 H23 F3 N6 O
NameN-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea
ChEMBLCHEMBL4471573
DrugBank
ZINC
PDB chain5j5s Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5j5s Structural and Functional Analysis of the Allosteric Modulation of IRE1a with ATP-Competitive Kinase Inhibitors
Resolution2.153 Å
Binding residue
(original residue number in PDB)		A293 K295 L297 F307 M314 I336 T338 M341 L393 D404
Binding residue
(residue number reindexed from 1)		A36 K38 L40 F50 M57 I79 T81 M84 L136 D147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D129 R131 A133 N134 D147
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
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Biological Process
External links
PDB RCSB:5j5s, PDBe:5j5s, PDBj:5j5s
PDBsum5j5s
PubMed
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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