Structure of PDB 4i0t Chain A Binding Site BS01

Receptor Information
>4i0t Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILPALKDELL
AEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKD
KNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKA
LRADENYYKAWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPY
RGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVE
LRLRNYYYDVVNEGHH
Ligand information
Ligand ID1B6
InChIInChI=1S/C18H22N6O/c1-18(2,3)23-17(25)11-8-19-16-14(11)22-12(9-20-16)15-13-6-4-5-7-24(13)10-21-15/h8-10H,4-7H2,1-3H3,(H,19,20)(H,23,25)
InChIKeyNEVNJCLJFXHCCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3ncn4CCCCc34
ACDLabs 12.01O=C(NC(C)(C)C)c2cnc1ncc(nc12)c3ncn4c3CCCC4
OpenEye OEToolkits 1.7.6CC(C)(C)NC(=O)c1c[nH]c2c1nc(cn2)c3c4n(cn3)CCCC4
FormulaC18 H22 N6 O
NameN-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBLCHEMBL2347996
DrugBank
ZINCZINC000095605032
PDB chain4i0t Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i0t Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L377 A400 M448 M450 A451 P455 L501 S511
Binding residue
(residue number reindexed from 1)		L15 A38 M80 M82 A83 P87 L133 S143
Annotation score1
Binding affinityMOAD: ic50=26nM
PDBbind-CN: -logKd/Ki=7.59,IC50=26nM
BindingDB: IC50=26nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512
Catalytic site (residue number reindexed from 1) D126 A128 R130 N131 D144
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:4i0t, PDBe:4i0t, PDBj:4i0t
PDBsum4i0t
PubMed23350847
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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