Structure of PDB 4rx8 Chain A Binding Site BS01

Receptor Information
>4rx8 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]
YLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKPALKDELL
AEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVTD
KNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKA
LRADENYYKAQTGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYG
QKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGF
AAVELRLRNYYYDVVNHHH
Ligand information
Ligand ID3YX
InChIInChI=1S/C18H22N8O/c19-11-5-1-2-6-12(11)23-18-24-17(15(16(20)27)25-26-18)22-13-7-3-4-10-8-9-21-14(10)13/h3-4,7-9,11-12,21H,1-2,5-6,19H2,(H2,20,27)(H2,22,23,24,26)/t11-,12+/m0/s1
InChIKeyFPQNRXITKTZFMF-NWDGAFQWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2cc[nH]c2c(c1)Nc3c(nnc(n3)NC4CCCCC4N)C(=O)N
OpenEye OEToolkits 1.7.6c1cc2cc[nH]c2c(c1)Nc3c(nnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N
ACDLabs 12.01O=C(N)c1nnc(nc1Nc2cccc3c2ncc3)NC4CCCCC4N
CACTVS 3.385N[C@H]1CCCC[C@H]1Nc2nnc(C(N)=O)c(Nc3cccc4cc[nH]c34)n2
CACTVS 3.385N[CH]1CCCC[CH]1Nc2nnc(C(N)=O)c(Nc3cccc4cc[nH]c34)n2
FormulaC18 H22 N8 O
Name3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide
ChEMBLCHEMBL3416026
DrugBank
ZINCZINC000205937500
PDB chain4rx8 Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4rx8 Discovery and profiling of a selective and efficacious syk inhibitor.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		L377 A400 M448 M450 A451 G454 P455 R498 L501 S511 D512
Binding residue
(residue number reindexed from 1)		L14 A37 M80 M82 A83 G86 P87 R130 L133 S143 D144
Annotation score1
Binding affinityMOAD: ic50=35nM
PDBbind-CN: -logKd/Ki=7.46,IC50=35nM
BindingDB: IC50=367nM,Kd=0.640000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D126 A128 R130 N131 D144 K164
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:4rx8, PDBe:4rx8, PDBj:4rx8
PDBsum4rx8
PubMed25633741
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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