Structure of PDB 5c26 Chain A Binding Site BS02

Receptor Information
>5c26 Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPA
LKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQ
NRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISD
FGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLM
WEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYD
VENRPGFAAVELRLRNYYYDVVNH
Ligand information
Ligand ID50H
InChIInChI=1S/C21H19N5O3/c1-28-17-7-6-15(11-18(17)29-2)24-20-21-23-8-9-26(21)12-16(25-20)13-4-3-5-14(10-13)19(22)27/h3-12H,1-2H3,(H2,22,27)(H,24,25)
InChIKeyQJHCMTUHZIJSPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(cn3ccnc3c1Nc2ccc(OC)c(OC)c2)c4cc(C(=O)N)ccc4
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)Nc2c3nccn3cc(n2)c4cccc(c4)C(=O)N
CACTVS 3.385COc1ccc(Nc2nc(cn3ccnc23)c4cccc(c4)C(N)=O)cc1OC
FormulaC21 H19 N5 O3
Name3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide
ChEMBLCHEMBL3265005
DrugBank
ZINCZINC000166117285
PDB chain5c26 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5c26 Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP).
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F382 V385 A400 A451 E452 G454 P455 K458 L501
Binding residue
(residue number reindexed from 1)		F20 V23 A38 A89 E90 G92 P93 K96 L139
Annotation score1
Binding affinityMOAD: ic50=0.17uM
PDBbind-CN: -logKd/Ki=6.77,IC50=0.17uM
BindingDB: IC50=27nM,EC50=244nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150 K171
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:5c26, PDBe:5c26, PDBj:5c26
PDBsum5c26
PubMed26381330
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

[Back to BioLiP]