Structure of PDB 7f3m Chain A Binding Site BS01

Receptor Information
>7f3m Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLPLDPLWEFPRDRLVLGKPLGEGCGQVVRAEAFGMDPARPDQASTVAVK
MLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECA
AKGNLREFLRARRPPDLSPDGPRSSEGPLSFPVLVSCAYQVARGMQYLES
RKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKW
MAPEALFDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREG
HRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVSEE
Ligand information
Ligand IDGX3
InChIInChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31)
InChIKeyPUIXMSRTTHLNKI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1ncc2c(n1)N(C(=O)C(=C2)c3c(c(cc(c3Cl)OC)OC)Cl)CCCN4CCN(CC4)C(=O)C=C
CACTVS 3.385CNc1ncc2C=C(C(=O)N(CCCN3CCN(CC3)C(=O)C=C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
FormulaC26 H30 Cl2 N6 O4
Name6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one;
PRN1371
ChEMBLCHEMBL4068509
DrugBank
ZINC
PDB chain7f3m Chain A Residue 801 [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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PDB7f3m Structural insights into the potency and selectivity of covalent pan-FGFR inhibitors
Resolution2.289 Å
Binding residue
(original residue number in PDB)		L473 E475 G476 C477 V481 A501 K503 E520 M524 V550 C552 A553 L619 A629 D630
Binding residue
(residue number reindexed from 1)		L21 E23 G24 C25 V28 A48 K50 E67 M71 V97 C99 A100 L164 A174 D175
Annotation score1
Binding affinityBindingDB: Ki=73nM,IC50=19nM
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor 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:7f3m, PDBe:7f3m, PDBj:7f3m
PDBsum7f3m
PubMed
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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