Structure of PDB 4i0r Chain A Binding Site BS01

Receptor Information
>4i0r Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDELGSGTVKKGYYQMKKVVKTVAVKILKPALKDELLAEA
NVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNI
IELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRA
DENYYKAKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRG
MKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELR
LRNYYYDVVNEGHH
Ligand information
Ligand ID1B4
InChIInChI=1S/C19H22N4O4/c1-10(2)22-19(24)12-8-20-18-16(12)23-13(9-21-18)11-6-14(25-3)17(27-5)15(7-11)26-4/h6-10H,1-5H3,(H,20,21)(H,22,24)
InChIKeyWWUBOSRORWJGRU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c2c1nc(cnc1nc2)c3cc(OC)c(OC)c(OC)c3)NC(C)C
CACTVS 3.370COc1cc(cc(OC)c1OC)c2cnc3[nH]cc(C(=O)NC(C)C)c3n2
OpenEye OEToolkits 1.7.6CC(C)NC(=O)c1c[nH]c2c1nc(cn2)c3cc(c(c(c3)OC)OC)OC
FormulaC19 H22 N4 O4
NameN-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBLCHEMBL2348850
DrugBank
ZINCZINC000095602443
PDB chain4i0r 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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PDB4i0r Pyrrolopyrazines as selective spleen tyrosine kinase inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A400 M448 M450 A451 E452 G454 P455 L501
Binding residue
(residue number reindexed from 1)		A34 M77 M79 A80 E81 G83 P84 L130
Annotation score1
Binding affinityMOAD: ic50=14nM
PDBbind-CN: -logKd/Ki=7.85,IC50=14nM
BindingDB: IC50=190nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D123 A125 R127 N128 D141 K158
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:4i0r, PDBe:4i0r, PDBj:4i0r
PDBsum4i0r
PubMed23350847
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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