Structure of PDB 4rx7 Chain A Binding Site BS01

Receptor Information
>4rx7 Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEPALKD
ELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRH
VTDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGL
SKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEA
FSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVEN
RPGFAAVELRLRNYYYDVVNHH
Ligand information
Ligand ID3YV
InChIInChI=1S/C18H22N10O/c19-13-6-1-2-7-14(13)24-18-25-17(15(16(20)29)26-27-18)23-11-4-3-5-12(10-11)28-21-8-9-22-28/h3-5,8-10,13-14H,1-2,6-7,19H2,(H2,20,29)(H2,23,24,25,27)/t13-,14+/m0/s1
InChIKeyQYUNZLTYDOGJCE-UONOGXRCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@H]1CCCC[C@H]1Nc2nnc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)n2nccn2)Nc3c(nnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N
ACDLabs 12.01O=C(N)c1nnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)n2nccn2)Nc3c(nnc(n3)NC4CCCCC4N)C(=O)N
CACTVS 3.385N[CH]1CCCC[CH]1Nc2nnc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
FormulaC18 H22 N10 O
Name3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}-1,2,4-triazine-6-carboxamide
ChEMBLCHEMBL3416025
DrugBank
ZINCZINC000210578606
PDB chain4rx7 Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rx7 Discovery and profiling of a selective and efficacious syk inhibitor.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L377 A400 M448 E449 A451 G454 P455 R498 L501 D512
Binding residue
(residue number reindexed from 1)		L15 A38 M83 E84 A86 G89 P90 R133 L136 D147
Annotation score1
Binding affinityMOAD: ic50=5nM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: IC50=104nM
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:4rx7, PDBe:4rx7, PDBj:4rx7
PDBsum4rx7
PubMed25633741
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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