Structure of PDB 4px6 Chain A Binding Site BS01

Receptor Information
>4px6 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]
YLDRKLLTLEDKELGSGNFGTVKKGYYQMVVKTVAVKILKPALKDELLAE
ANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVTDKN
IIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALR
ADENYYKAKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYR
GMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVEL
RLRNYYYDVVNE
Ligand information
Ligand ID2X6
InChIInChI=1S/C21H23N7O/c22-13-5-1-2-6-14(13)26-17-10-16-18(21(29)25-11-24-16)20(28-17)27-15-7-3-4-12-8-9-23-19(12)15/h3-4,7-11,13-14,23H,1-2,5-6,22H2,(H,24,25,29)(H2,26,27,28)/t13-,14+/m0/s1
InChIKeyJZLUCFJMWJDRIK-UONOGXRCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@H]1CCCC[C@H]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2
ACDLabs 12.01O=C1c2c(N=CN1)cc(nc2Nc4cccc3ccnc34)NC5CCCCC5N
OpenEye OEToolkits 1.7.6c1cc2cc[nH]c2c(c1)Nc3c4c(cc(n3)NC5CCCCC5N)N=CNC4=O
CACTVS 3.385N[CH]1CCCC[CH]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2
OpenEye OEToolkits 1.7.6c1cc2cc[nH]c2c(c1)Nc3c4c(cc(n3)N[C@@H]5CCCC[C@@H]5N)N=CNC4=O
FormulaC21 H23 N7 O
Name7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)pyrido[4,3-d]pyrimidin-4(3H)-one
ChEMBLCHEMBL3262356
DrugBank
ZINCZINC000098208344
PDB chain4px6 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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PDB4px6 Syk inhibitors with high potency in presence of blood.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		A400 M448 E449 M450 A451 G454 P455 R498 L501 D512
Binding residue
(residue number reindexed from 1)		A35 M78 E79 M80 A81 G84 P85 R128 L131 D142
Annotation score1
Binding affinityMOAD: ic50=4nM
PDBbind-CN: -logKd/Ki=8.40,IC50=4nM
BindingDB: IC50=307nM
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
View graph for
Biological Process
External links
PDB RCSB:4px6, PDBe:4px6, PDBj:4px6
PDBsum4px6
PubMed24726806
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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