Structure of PDB 4gfg Chain A Binding Site BS01

Receptor Information
>4gfg Chain A (length=277) 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
VENRPGFAAVELRLRNYYYDVVNEGHH
Ligand information
Ligand ID0XF
InChIInChI=1S/C18H25N7O/c1-10-7-8-15(21-11(10)2)23-14-9-16(24-25-17(14)18(20)26)22-13-6-4-3-5-12(13)19/h7-9,12-13H,3-6,19H2,1-2H3,(H2,20,26)(H2,21,22,23,24)/t12-,13+/m0/s1
InChIKeyXJZVCDVZCRLIKN-QWHCGFSZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(nc1C)Nc2cc(nnc2C(=O)N)NC3CCCCC3N
CACTVS 3.370Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C
OpenEye OEToolkits 1.7.6Cc1ccc(nc1C)Nc2cc(nnc2C(=O)N)N[C@@H]3CCCC[C@@H]3N
CACTVS 3.370Cc1ccc(Nc2cc(N[CH]3CCCC[CH]3N)nnc2C(N)=O)nc1C
ACDLabs 12.01O=C(c2nnc(cc2Nc1nc(c(cc1)C)C)NC3CCCCC3N)N
FormulaC18 H25 N7 O
Name6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide
ChEMBLCHEMBL3237561
DrugBank
ZINCZINC000095921150
PDB chain4gfg 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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PDB4gfg A specific SYK inhibitor blocks B Cell Receptor, Fc Receptor, and Toll-like Receptor 9 pathways for the treatment of inflammatory diseases.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		A400 M448 A451 G454 P455 R498 L501 D512
Binding residue
(residue number reindexed from 1)		A38 M86 A89 G92 P93 R136 L139 D150
Annotation score1
Binding affinityBindingDB: IC50=32nM
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
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Biological Process
External links
PDB RCSB:4gfg, PDBe:4gfg, PDBj:4gfg
PDBsum4gfg
PubMed
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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