Structure of PDB 4fyn Chain A Binding Site BS01

Receptor Information
>4fyn 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]
VYLDRKLLTLEDKELGSNFGTVKKGYYQMKKVVKTVAVKILKPALKDELL
AEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKD
KNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKA
LRADENYYKAKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKP
YRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAV
ELRLRNYYYDVVNEGHH
Ligand information
Ligand ID0VE
InChIInChI=1S/C22H23N5O2/c1-2-26(12-13-28)18-8-6-17(7-9-18)25-21-22-23-10-11-27(22)20(15-24-21)16-4-3-5-19(29)14-16/h3-11,14-15,28-29H,2,12-13H2,1H3,(H,24,25)
InChIKeyHNXXZSFGRGLZTI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCN(CCO)c1ccc(cc1)Nc2c3nccn3c(cn2)c4cccc(c4)O
ACDLabs 12.01n1c(c3nccn3c(c1)c2cccc(O)c2)Nc4ccc(N(CC)CCO)cc4
CACTVS 3.370CCN(CCO)c1ccc(Nc2ncc(n3ccnc23)c4cccc(O)c4)cc1
FormulaC22 H23 N5 O2
Name3-[8-({4-[ethyl(2-hydroxyethyl)amino]phenyl}amino)imidazo[1,2-a]pyrazin-5-yl]phenol
ChEMBL
DrugBank
ZINCZINC000095921241
PDB chain4fyn 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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PDB4fyn Rational design of highly selective spleen tyrosine kinase inhibitors.
Resolution2.318 Å
Binding residue
(original residue number in PDB)		L377 V385 A400 M448 A451 E452 G454 L501 D512
Binding residue
(residue number reindexed from 1)		L15 V22 A37 M80 A83 E84 G86 L133 D144
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4fyn, PDBe:4fyn, PDBj:4fyn
PDBsum4fyn
PubMed23151054
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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