Structure of PDB 3tuc Chain A Binding Site BS01

Receptor Information
>3tuc Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNE
ANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLN
KYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHY
AKISDFGLPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGM
KGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRL
RNYYYDV
Ligand information
Ligand IDFPW
InChIInChI=1S/C29H24N4O5/c1-36-25-15-22-23(16-26(25)37-2)30-13-12-24(22)38-20-10-11-27(31-17-20)32-28(34)21-9-6-14-33(29(21)35)18-19-7-4-3-5-8-19/h3-17H,18H2,1-2H3,(H,31,32,34)
InChIKeyMIRAJAFOEINWJO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2COc1cc2c(ccnc2cc1OC)Oc3ccc(nc3)NC(=O)C4=CC=CN(C4=O)Cc5ccccc5
CACTVS 3.370COc1cc2nccc(Oc3ccc(NC(=O)C4=CC=CN(Cc5ccccc5)C4=O)nc3)c2cc1OC
ACDLabs 12.01O=C(C1=CC=CN(C1=O)Cc2ccccc2)Nc5ncc(Oc3c4cc(OC)c(OC)cc4ncc3)cc5
FormulaC29 H24 N4 O5
Name1-benzyl-N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide
ChEMBLCHEMBL3125861
DrugBank
ZINCZINC000087613159
PDB chain3tuc 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

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PDB3tuc Identification of Type-II Inhibitors Using Kinase Structures.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L377 A400 K402 E420 A421 M424 M435 I438 L446 M448 E449 M450 A451 L501 S511 D512 F513
Binding residue
(residue number reindexed from 1)		L20 A43 K45 E63 A64 M67 M78 I81 L89 M91 E92 M93 A94 L144 S154 D155 F156
Annotation score1
Binding affinityMOAD: ic50=100nM
BindingDB: IC50=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155
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:3tuc, PDBe:3tuc, PDBj:3tuc
PDBsum3tuc
PubMed22759374
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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