Structure of PDB 5tr6 Chain A Binding Site BS01

Receptor Information
>5tr6 Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILPALKDEL
LAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVK
DKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSK
ALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFS
YGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRP
GFAAVELRLRNYYYDVVNHHHH
Ligand information
Ligand ID7KG
InChIInChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1
InChIKeyMJHOMTRKVMKCNE-NWDGAFQWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c4CNC(=O)c24
ACDLabs 12.01c1(cn(C)nc1)c2c4c(c(c(n2)NC3CCCCC3N)F)CNC4=O
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2c3c(c(c(n2)NC4CCCCC4N)F)CNC3=O
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2c3c(c(c(n2)N[C@@H]4CCCC[C@@H]4N)F)CNC3=O
CACTVS 3.385Cn1cc(cn1)c2nc(N[CH]3CCCC[CH]3N)c(F)c4CNC(=O)c24
FormulaC17 H21 F N6 O
Name6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one
ChEMBLCHEMBL3979920
DrugBankDB16849
ZINC
PDB chain5tr6 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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PDB5tr6 Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK).
Resolution1.93 Å
Binding residue
(original residue number in PDB)		A400 E449 M450 A451 G454 P455 R498 L501 S511 D512
Binding residue
(residue number reindexed from 1)		A39 E82 M83 A84 G87 P88 R131 L134 S144 D145
Annotation score1
Binding affinityMOAD: ic50=3.2nM
PDBbind-CN: -logKd/Ki=8.49,IC50=3.2nM
BindingDB: IC50=2.0nM,EC50=9.8nM
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 K166
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:5tr6, PDBe:5tr6, PDBj:5tr6
PDBsum5tr6
PubMed27839918
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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