Structure of PDB 5cy3 Chain A Binding Site BS01

Receptor Information
>5cy3 Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEDP
ALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQ
QNRHVTDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKIS
DFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVL
MWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTY
DVENRPGFAAVELRLRNYYYDVVNEG
Ligand information
Ligand ID55Y
InChIInChI=1S/C16H16N4O3S/c1-9(15-6-17-16(21)23-15)22-14-4-10(11-5-18-20(2)7-11)3-13-12(14)8-24-19-13/h3-5,7-9,15H,6H2,1-2H3,(H,17,21)/t9-,15-/m1/s1
InChIKeyMKTGBKHCRFUALQ-RFAUZJTJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H]([C@H]1CNC(=O)O1)Oc2cc(cc3c2csn3)c4cnn(c4)C
OpenEye OEToolkits 1.9.2CC(C1CNC(=O)O1)Oc2cc(cc3c2csn3)c4cnn(c4)C
CACTVS 3.385C[CH](Oc1cc(cc2nscc12)c3cnn(C)c3)[CH]4CNC(=O)O4
CACTVS 3.385C[C@@H](Oc1cc(cc2nscc12)c3cnn(C)c3)[C@H]4CNC(=O)O4
ACDLabs 12.01n4(ncc(c3cc1nscc1c(OC(C2OC(NC2)=O)C)c3)c4)C
FormulaC16 H16 N4 O3 S
Name(5R)-5-[(1R)-1-{[6-(1-methyl-1H-pyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy}ethyl]-1,3-oxazolidin-2-one
ChEMBLCHEMBL3622209
DrugBank
ZINCZINC000263620750
PDB chain5cy3 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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PDB5cy3 Orally bioavailable Syk inhibitors with activity in a rat PK/PD model.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		L377 V385 A400 K402 M448 A451 G454 L501 S511 D512
Binding residue
(residue number reindexed from 1)		L18 V26 A41 K43 M87 A90 G93 L140 S150 D151
Annotation score1
Binding affinityMOAD: ic50=16nM
PDBbind-CN: -logKd/Ki=7.80,IC50=16nM
BindingDB: IC50=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151 K172
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:5cy3, PDBe:5cy3, PDBj:5cy3
PDBsum5cy3
PubMed26320624
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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