Structure of PDB 5t68 Chain B Binding Site BS01

Receptor Information
>5t68 Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKPALKDEL
LAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVK
DKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSK
ALRADENYYKAKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQK
PYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAA
VELRLRNYYYDVVN
Ligand information
Ligand ID77V
InChIInChI=1S/C17H16N6O/c1-9-12-5-4-11(8-14(12)23-22-9)19-17-20-13-6-7-24-15(13)16(21-17)18-10-2-3-10/h4-8,10H,2-3H2,1H3,(H,22,23)(H2,18,19,20,21)
InChIKeyMDWXVGCLSBQVMP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2ccc(cc2[nH]n1)Nc3nc4ccoc4c(n3)NC5CC5
CACTVS 3.385Cc1n[nH]c2cc(Nc3nc(NC4CC4)c5occc5n3)ccc12
ACDLabs 12.01c1cc(cc2c1c(C)nn2)Nc4nc3ccoc3c(n4)NC5CC5
FormulaC17 H16 N6 O
NameN~4~-cyclopropyl-N~2~-(3-methyl-1H-indazol-6-yl)furo[3,2-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL4062803
DrugBank
ZINCZINC000116903664
PDB chain5t68 Chain B 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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PDB5t68 Synthesis and optimization of furano[3,2-d]pyrimidines as selective spleen tyrosine kinase (Syk) inhibitors.
Resolution2.93 Å
Binding residue
(original residue number in PDB)		L377 A400 V433 M448 M450 A451 L453 G454 L501
Binding residue
(residue number reindexed from 1)		L15 A38 V66 M81 M83 A84 L86 G87 L134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.64,IC50=0.023uM
BindingDB: IC50=23nM,EC50=34nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145 K162
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:5t68, PDBe:5t68, PDBj:5t68
PDBsum5t68
PubMed27789138
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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