Structure of PDB 4dfl Chain A Binding Site BS01

Receptor Information
>4dfl Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGTVKKGYYQMVVKTVAVKILPALKDELLAEANV
MQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIE
LVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADE
NYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPY
RGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVE
LRLRNYYYDVVNE
Ligand information
Ligand ID0K0
InChIInChI=1S/C18H24N6O3S/c1-28(26,27)24-14-4-2-3-13(9-14)15-11-21-17(19)16(23-15)18(25)22-10-12-5-7-20-8-6-12/h2-4,9,11-12,20,24H,5-8,10H2,1H3,(H2,19,21)(H,22,25)
InChIKeyUCJDFWBCXROCMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CS(=O)(=O)Nc1cccc(c1)c2cnc(c(n2)C(=O)NCC3CCNCC3)N
ACDLabs 12.01O=S(=O)(Nc1cccc(c1)c3nc(C(=O)NCC2CCNCC2)c(nc3)N)C
CACTVS 3.370C[S](=O)(=O)Nc1cccc(c1)c2cnc(N)c(n2)C(=O)NCC3CCNCC3
FormulaC18 H24 N6 O3 S
Name3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide
ChEMBLCHEMBL2017998
DrugBank
ZINCZINC000084635764
PDB chain4dfl Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dfl Pyrazine-based Syk kinase inhibitors.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		L377 A400 M448 M450 A451 G454 N499 L501 D512
Binding residue
(residue number reindexed from 1)		L15 A33 M75 M77 A78 G81 N126 L128 D139
Annotation score1
Binding affinityMOAD: ic50=0.67uM
PDBbind-CN: -logKd/Ki=6.17,IC50=0.67uM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D121 A123 R125 N126 D139 K160
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:4dfl, PDBe:4dfl, PDBj:4dfl
PDBsum4dfl
PubMed22425453
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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