Structure of PDB 4i0s Chain A Binding Site BS01

Receptor Information
>4i0s Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILPALKDELL
AEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKD
KNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKA
LRADENYYKAKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKP
YRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAV
ELRLRNYYYDVVNEGHH
Ligand information
Ligand ID1B5
InChIInChI=1S/C18H17ClN6O/c1-9(2)22-18(26)12-7-20-17-16(12)23-13(8-21-17)15-11-5-4-10(19)6-14(11)25(3)24-15/h4-9H,1-3H3,(H,20,21)(H,22,26)
InChIKeyQROQIIGDSDRLDZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc(Cl)ccc34
OpenEye OEToolkits 1.7.6CC(C)NC(=O)c1c[nH]c2c1nc(cn2)c3c4ccc(cc4n(n3)C)Cl
ACDLabs 12.01O=C(NC(C)C)c2cnc1ncc(nc12)c4nn(c3cc(Cl)ccc34)C
FormulaC18 H17 Cl N6 O
Name2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBLCHEMBL2348852
DrugBank
ZINCZINC000095602191
PDB chain4i0s 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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PDB4i0s Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		L377 A400 M448 E449 M450 A451 P455 K458 L501
Binding residue
(residue number reindexed from 1)		L15 A38 M80 E81 M82 A83 P87 K90 L133
Annotation score1
Binding affinityMOAD: ic50=36nM
PDBbind-CN: -logKd/Ki=7.44,IC50=36nM
BindingDB: IC50=16600nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D126 A128 R130 N131 D144 K161
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:4i0s, PDBe:4i0s, PDBj:4i0s
PDBsum4i0s
PubMed23350847
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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