Structure of PDB 4fyo Chain A Binding Site BS01

Receptor Information
>4fyo 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 ID0VF
InChIInChI=1S/C25H24N6O5S/c1-35-18-8-7-16(11-19(18)36-2)27-21-20-23(37-13-26-20)30-25(29-21)31-10-9-17(12-31)28-22(32)14-3-5-15(6-4-14)24(33)34/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,28,32)(H,33,34)(H,27,29,30)/t17-/m0/s1
InChIKeyGRGCZORIQMQMAN-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)Nc2c3c(nc(n2)N4CCC(C4)NC(=O)c5ccc(cc5)C(=O)O)scn3
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)Nc2c3c(nc(n2)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(=O)O)scn3
CACTVS 3.370COc1ccc(Nc2nc(nc3scnc23)N4CC[CH](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC
ACDLabs 12.01O=C(O)c1ccc(cc1)C(=O)NC5CCN(c2nc(c3ncsc3n2)Nc4ccc(OC)c(OC)c4)C5
CACTVS 3.370COc1ccc(Nc2nc(nc3scnc23)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC
FormulaC25 H24 N6 O5 S
Name4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid
ChEMBLCHEMBL4104392
DrugBank
ZINCZINC000095577955
PDB chain4fyo Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4fyo Rational design of highly selective spleen tyrosine kinase inhibitors.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		L377 G378 S379 V385 A400 M448 A451 E452 G454 P455 K458 R498 L501
Binding residue
(residue number reindexed from 1)		L15 G16 S17 V23 A38 M80 A83 E84 G86 P87 K90 R130 L133
Annotation score1
Binding affinityMOAD: ic50=47nM
PDBbind-CN: -logKd/Ki=7.33,IC50=47nM
BindingDB: IC50=47nM
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:4fyo, PDBe:4fyo, PDBj:4fyo
PDBsum4fyo
PubMed23151054
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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