Structure of PDB 4puz Chain A Binding Site BS01

Receptor Information
>4puz Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKPALKDEL
LAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVK
DKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSK
ALRADENYYKAQKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQ
KPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFA
AVELRLRNYYYDV
Ligand information
Ligand IDCG9
InChIInChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)
InChIKeyXSMSNFMDVXXHGJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1Nc2c3nccn3cc(n2)c4ccc5cn[nH]c5c4)N6CCOCC6
ACDLabs 12.01n2cc1ccc(cc1n2)c4nc(c3nccn3c4)Nc6ccc(N5CCOCC5)cc6
CACTVS 3.385C1CN(CCO1)c2ccc(Nc3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2
FormulaC23 H21 N7 O
Name6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
ChEMBLCHEMBL3265032
DrugBankDB12121
ZINCZINC000098208742
PDB chain4puz 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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PDB4puz Discovery of GS-9973, a Selective and Orally Efficacious Inhibitor of Spleen Tyrosine Kinase.
Resolution2.085 Å
Binding residue
(original residue number in PDB)		L377 S379 V385 A400 M448 A451 E452 G454 P455 L501 D512
Binding residue
(residue number reindexed from 1)		L15 S17 V23 A38 M81 A84 E85 G87 P88 L134 D145
Annotation score1
Binding affinityMOAD: ic50=7.7nM
PDBbind-CN: -logKd/Ki=8.11,IC50=7.7nM
BindingDB: IC50=377nM,EC50=125nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145 K163
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4puz, PDBe:4puz, PDBj:4puz
PDBsum4puz
PubMed24779514
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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