Structure of PDB 7d57 Chain B Binding Site BS01

Receptor Information
>7d57 Chain B (length=253) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQEVWMGTWNGTTRVAIKTLPEAFLQEAQVMKK
LRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDM
AAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGRLIFPIKWTA
PEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYR
MPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPG
ENL
Ligand information
Ligand ID37O
InChIInChI=1S/C35H40N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h6-13,18-21H,5,14-17,22-23H2,1-4H3,(H,37,44)(H,36,38,39)
InChIKeyDKHGWJNITASDGF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc(cc1)CN2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)CN(C2=O)c6cc(cc(c6)OC)OC
CACTVS 3.385CCC(=O)Nc1ccc(CN2C(=O)N(Cc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)c6cc(OC)cc(OC)c6)cc1
ACDLabs 12.01O=C(Nc1ccc(cc1)CN4c2nc(ncc2CN(c3cc(OC)cc(OC)c3)C4=O)Nc5ccc(cc5)N6CCN(C)CC6)CC
FormulaC35 H40 N8 O4
NameN-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
ChEMBL
DrugBank
ZINCZINC000263620357
PDB chain7d57 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7d57 Structural insights into the potency and selectivity of covalent pan-FGFR inhibitors
Resolution2.104 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 E310 M314 Y340 M341 G344 S345 D348 L393 A403 D404 F405
Binding residue
(residue number reindexed from 1)		L17 V21 A33 E44 M48 Y74 M75 G78 S79 D82 L127 A137 D138 F139
Annotation score1
Enzymatic activity
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:7d57, PDBe:7d57, PDBj:7d57
PDBsum7d57
PubMed
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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