Structure of PDB 5cxh Chain A Binding Site BS01

Receptor Information
>5cxh Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPA
LKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQ
NRHVTDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISD
FGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLM
WEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYD
VENRPGFAAVELRLRNYYYDVVNHHHH
Ligand information
Ligand ID55M
InChIInChI=1S/C20H21N3O4S/c1-11(13-7-18(24)21-9-13)27-20-19-15(22-10-28-19)8-14(23-20)12-4-5-16(25-2)17(6-12)26-3/h4-6,8,10-11,13H,7,9H2,1-3H3,(H,21,24)/t11-,13-/m1/s1
InChIKeyOTUKQYFHRKKGEI-DGCLKSJQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H]([C@@H]1CC(=O)NC1)Oc2c3c(cc(n2)c4ccc(c(c4)OC)OC)ncs3
ACDLabs 12.01c24c(cc(c1cc(c(OC)cc1)OC)nc2OC(C3CNC(C3)=O)C)ncs4
OpenEye OEToolkits 1.9.2CC(C1CC(=O)NC1)Oc2c3c(cc(n2)c4ccc(c(c4)OC)OC)ncs3
CACTVS 3.385COc1ccc(cc1OC)c2cc3ncsc3c(O[C@H](C)[C@H]4CNC(=O)C4)n2
CACTVS 3.385COc1ccc(cc1OC)c2cc3ncsc3c(O[CH](C)[CH]4CNC(=O)C4)n2
FormulaC20 H21 N3 O4 S
Name(4R)-4-[(1R)-1-{[6-(3,4-dimethoxyphenyl)[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy}ethyl]pyrrolidin-2-one
ChEMBLCHEMBL3622208
DrugBank
ZINCZINC000263620857
PDB chain5cxh Chain A Residue 701 [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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PDB5cxh Orally bioavailable Syk inhibitors with activity in a rat PK/PD model.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L377 G378 V385 A400 K402 A451 G454 P455 K458 L501 S511 D512
Binding residue
(residue number reindexed from 1)		L15 G16 V23 A38 K40 A89 G92 P93 K96 L139 S149 D150
Annotation score1
Binding affinityMOAD: ic50=5nM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: IC50=132nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150 K171
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:5cxh, PDBe:5cxh, PDBj:5cxh
PDBsum5cxh
PubMed26320624
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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