Structure of PDB 4rss Chain A Binding Site BS01

Receptor Information
>4rss 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]
YLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEAPALKD
ELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRH
VKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGL
SKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEA
FSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVEN
RPGFAAVELRLRNYYYDVV
Ligand information
Ligand ID4MG
InChIInChI=1S/C23H27N7O/c1-14-16(3)28(4)21-6-5-18(9-20(14)21)25-23-24-8-7-22(26-23)30-11-17(15(2)27-30)10-29-12-19(31)13-29/h5-9,11,19,31H,10,12-13H2,1-4H3,(H,24,25,26)
InChIKeyWVDKJJLIGILVRJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc5cc4c(c(n(c4cc5)C)C)C
CACTVS 3.385Cn1c(C)c(C)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
OpenEye OEToolkits 1.7.6Cc1c(n(c2c1cc(cc2)Nc3nccc(n3)n4cc(c(n4)C)CN5CC(C5)O)C)C
FormulaC23 H27 N7 O
Name1-[(3-methyl-1-{2-[(1,2,3-trimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
ChEMBLCHEMBL3622958
DrugBank
ZINCZINC000205610762
PDB chain4rss 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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PDB4rss Highly potent and selective pyrazolylpyrimidines as Syk kinase inhibitors.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		A400 M448 M450 A451 G454 P455 R498 L501 D512
Binding residue
(residue number reindexed from 1)		A37 M83 M85 A86 G89 P90 R133 L136 D147
Annotation score1
Binding affinityMOAD: ic50=1.7nM
PDBbind-CN: -logKd/Ki=8.77,IC50=1.7nM
BindingDB: IC50=56nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D129 A131 R133 N134 D147 K168
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:4rss, PDBe:4rss, PDBj:4rss
PDBsum4rss
PubMed26384287
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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