Structure of PDB 3tub Chain A Binding Site BS01

Receptor Information
>3tub Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDP
ALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQ
QNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKIS
DFGLPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSE
VTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYY
YDV
Ligand information
Ligand IDFPU
InChIInChI=1S/C26H24N4O4/c1-32-23-13-19-20(14-24(23)33-2)27-11-10-22(19)34-17-8-9-25(28-15-17)30-26(31)29-21-12-18(21)16-6-4-3-5-7-16/h3-11,13-15,18,21H,12H2,1-2H3,(H2,28,29,30,31)/t18-,21+/m0/s1
InChIKeyMRWNNBQFJVSSHG-GHTZIAJQSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc2nccc(Oc3ccc(NC(=O)N[CH]4C[CH]4c5ccccc5)nc3)c2cc1OC
OpenEye OEToolkits 1.7.2COc1cc2c(ccnc2cc1OC)Oc3ccc(nc3)NC(=O)NC4CC4c5ccccc5
ACDLabs 12.01O=C(Nc3ncc(Oc1c2cc(OC)c(OC)cc2ncc1)cc3)NC5CC5c4ccccc4
OpenEye OEToolkits 1.7.2COc1cc2c(ccnc2cc1OC)Oc3ccc(nc3)NC(=O)N[C@@H]4C[C@H]4c5ccccc5
CACTVS 3.370COc1cc2nccc(Oc3ccc(NC(=O)N[C@@H]4C[C@H]4c5ccccc5)nc3)c2cc1OC
FormulaC26 H24 N4 O4
Name1-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-3-[(1R,2S)-2-phenylcyclopropyl]urea
ChEMBL
DrugBank
ZINCZINC000089469759
PDB chain3tub Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3tub Identification of Type-II Inhibitors Using Kinase Structures.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		L377 A400 E420 M424 L427 M448 A451 S511 D512 F513
Binding residue
(residue number reindexed from 1)		L16 A39 E59 M63 L66 M87 A90 S150 D151 F152
Annotation score1
Binding affinityMOAD: ic50=320nM
BindingDB: IC50=320nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151
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:3tub, PDBe:3tub, PDBj:3tub
PDBsum3tub
PubMed22759374
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

[Back to BioLiP]