Structure of PDB 7vjl Chain A Binding Site BS01

Receptor Information
>7vjl Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPLDPLWEFPRDRLVLGKPLGEGGQVVRAEAFGMDPARPDQASTVAVKML
DNASDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNL
REFLRARRPPGPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVT
EDNVMKIADFGPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFTLGGSPY
PGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLV
EALDKVLLAVSEE
Ligand information
Ligand ID7IF
InChIInChI=1S/C20H23F3N6O3/c1-32-8-6-25-15-9-16(26-11-13(15)10-24)28-19(31)29-7-2-3-12-4-5-14(27-18(12)29)17(30)20(21,22)23/h4-5,9,11H,2-3,6-8,10,24H2,1H3,(H2,25,26,28,31)
InChIKeyOEKVHZLDKRFXOH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCNc1cc(ncc1CN)NC(=O)N2CCCc3c2nc(cc3)C(=O)C(F)(F)F
CACTVS 3.385COCCNc1cc(NC(=O)N2CCCc3ccc(nc23)C(=O)C(F)(F)F)ncc1CN
FormulaC20 H23 F3 N6 O3
NameN-[5-(aminomethyl)-4-(2-methoxyethylamino)pyridin-2-yl]-7-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7vjl 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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PDB7vjl Characterization of an aromatic trifluoromethyl ketone as a new warhead for covalently reversible kinase inhibitor design.
Resolution2.90017 Å
Binding residue
(original residue number in PDB)		L473 R483 T499 V500 A501 K503 C552 A553 A554 L619
Binding residue
(residue number reindexed from 1)		L20 R28 T44 V45 A46 K48 C94 A95 A96 L148
Annotation score1
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
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Biological Process
External links
PDB RCSB:7vjl, PDBe:7vjl, PDBj:7vjl
PDBsum7vjl
PubMed34670167
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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