Structure of PDB 8rrz Chain A Binding Site BS01

Receptor Information
>8rrz Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNALKDEL
LAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVK
DKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSK
ALRADENYYKAQWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQK
PYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAA
VELRLRNYYYDV
Ligand information
Ligand IDA1H2Y
InChIInChI=1S/C23H29N7O3/c1-15(14-30-8-5-9-30)25-22(31)21-13-20(28-29(21)2)19-6-7-24-23(27-19)26-16-10-17(32-3)12-18(11-16)33-4/h6-7,10-13,15H,5,8-9,14H2,1-4H3,(H,25,31)(H,24,26,27)/t15-/m0/s1
InChIKeyYLCFOHVAOBLAIK-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[C@@H](C)CN4CCC4)cc(OC)c1
OpenEye OEToolkits 2.0.7CC(CN1CCC1)NC(=O)c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC
CACTVS 3.385COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[CH](C)CN4CCC4)cc(OC)c1
OpenEye OEToolkits 2.0.7C[C@@H](CN1CCC1)NC(=O)c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC
FormulaC23 H29 N7 O3
NameN-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide;
~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8rrz Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8rrz Discovery and optimization of 4-pyrazolyl-2-aminopyrimidine derivatives as potent spleen tyrosine kinase (SYK) inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		A400 K402 M448 A451 G454 P455 L501 D512
Binding residue
(residue number reindexed from 1)		A38 K40 M81 A84 G87 P88 L134 D145
Annotation score1
Enzymatic activity
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:8rrz, PDBe:8rrz, PDBj:8rrz
PDBsum8rrz
PubMed38604095
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

[Back to BioLiP]