Structure of PDB 3tud Chain A Binding Site BS01

Receptor Information
>3tud Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPA
LKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQ
NRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISD
FGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSE
VTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYY
YDVVNH
Ligand information
Ligand IDFPX
InChIInChI=1S/C29H22F3N5O2/c1-17-11-12-22(34-26(38)18-7-6-8-20(13-18)29(30,31)32)15-23(17)24-14-19-16-33-28(35-21-9-4-3-5-10-21)36-25(19)37(2)27(24)39/h3-16H,1-2H3,(H,34,38)(H,33,35,36)
InChIKeyIMLLFFIWQIAPHC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1C(=O)C(=Cc2cnc(Nc3ccccc3)nc12)c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C
ACDLabs 12.01FC(F)(F)c1cccc(c1)C(=O)Nc5cc(C4=Cc2c(nc(nc2)Nc3ccccc3)N(C4=O)C)c(cc5)C
OpenEye OEToolkits 1.7.2Cc1ccc(cc1C2=Cc3cnc(nc3N(C2=O)C)Nc4ccccc4)NC(=O)c5cccc(c5)C(F)(F)F
FormulaC29 H22 F3 N5 O2
NameN-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide
ChEMBLCHEMBL4065618
DrugBank
ZINCZINC000089469766
PDB chain3tud Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tud Identification of Type-II Inhibitors Using Kinase Structures.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		V385 A400 K402 E420 M424 M448 M450 A451 G454 L485 F490 L501 D512
Binding residue
(residue number reindexed from 1)		V23 A38 K40 E58 M62 M86 M88 A89 G92 L123 F128 L139 D150
Annotation score1
Binding affinityMOAD: ic50=2.1nM
BindingDB: IC50=2.1nM
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 K153
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:3tud, PDBe:3tud, PDBj:3tud
PDBsum3tud
PubMed22759374
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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