Structure of PDB 3fqe Chain A Binding Site BS01

Receptor Information
>3fqe Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKPALKDEL
LAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVK
DKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSK
ALRADENYYKAQKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQ
KPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFA
AVELRLRNYYYDVVNEGHH
Ligand information
Ligand IDP5C
InChIInChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1
InChIKeyNZNTWOVDIXCHHS-LSDHHAIUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(c1)Nc2c(cnc(n2)N[C@@H]3CCCC[C@@H]3N)C(=O)N
OpenEye OEToolkits 1.5.0Cc1cccc(c1)Nc2c(cnc(n2)NC3CCCCC3N)C(=O)N
CACTVS 3.341Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)ncc2C(N)=O)c1
CACTVS 3.341Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
ACDLabs 10.04O=C(c1cnc(nc1Nc2cc(ccc2)C)NC3C(N)CCCC3)N
FormulaC18 H24 N6 O
Name2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide
ChEMBLCHEMBL1235110
DrugBankDB08361
ZINCZINC000003941369
PDB chain3fqe Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fqe Structural insights for design of potent spleen tyrosine kinase inhibitors from crystallographic analysis of three inhibitor complexes.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L377 S379 V385 A400 M448 G454 P455 R498 L501 S511 D512
Binding residue
(residue number reindexed from 1)		L15 S17 V23 A38 M81 G87 P88 R131 L134 S144 D145
Annotation score1
Binding affinityMOAD: Ki~0.0125uM
PDBbind-CN: -logKd/Ki=8.30,Ki=5nM
BindingDB: IC50=4nM,EC50=2500nM
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 K163
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
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Biological Process
External links
PDB RCSB:3fqe, PDBe:3fqe, PDBj:3fqe
PDBsum3fqe
PubMed19220318
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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