Structure of PDB 4fz7 Chain A Binding Site BS01

Receptor Information
>4fz7 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSFGTVKKGYYQMKKVVKTVAVKILPALKDELLAE
ANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKN
IIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALR
ADENYYKAKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYR
GMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVEL
RLRNYYYDVVNEGHH
Ligand information
Ligand ID0VH
InChIInChI=1S/C18H25N7O/c1-2-11-6-5-9-15(21-11)23-14-10-16(24-25-17(14)18(20)26)22-13-8-4-3-7-12(13)19/h5-6,9-10,12-13H,2-4,7-8,19H2,1H3,(H2,20,26)(H2,21,22,23,24)/t12-,13+/m0/s1
InChIKeyWDVJRXQKCPLXTN-QWHCGFSZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)n1
OpenEye OEToolkits 1.7.6CCc1cccc(n1)Nc2cc(nnc2C(=O)N)NC3CCCCC3N
OpenEye OEToolkits 1.7.6CCc1cccc(n1)Nc2cc(nnc2C(=O)N)N[C@@H]3CCCC[C@@H]3N
CACTVS 3.370CCc1cccc(Nc2cc(N[CH]3CCCC[CH]3N)nnc2C(N)=O)n1
ACDLabs 12.01O=C(c2nnc(cc2Nc1nc(ccc1)CC)NC3CCCCC3N)N
FormulaC18 H25 N7 O
Name6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(6-ethylpyridin-2-yl)amino]pyridazine-3-carboxamide
ChEMBLCHEMBL3237556
DrugBank
ZINCZINC000095921204
PDB chain4fz7 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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PDB4fz7 Using ovality to predict nonmutagenic, orally efficacious pyridazine amides as cell specific spleen tyrosine kinase inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		G378 A400 M448 M450 A451 G454 P455 R498 L501 D512
Binding residue
(residue number reindexed from 1)		G16 A36 M78 M80 A81 G84 P85 R128 L131 D142
Annotation score1
Binding affinityBindingDB: IC50=79nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D124 A126 R128 N129 D142 K159
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:4fz7, PDBe:4fz7, PDBj:4fz7
PDBsum4fz7
PubMed24520947
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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