Structure of PDB 5nud Chain A Binding Site BS01

Receptor Information
>5nud Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLPLDPLWEFPRDRLVLGKPLGEGGQVVRAEAFGMDPARPDQASTVAVKM
LKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAA
KGNLREFLRARRPPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVL
VTEDNVMKIADFGRLPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFTLG
GSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTF
KQLVEALDKVLLAVSEE
Ligand information
Ligand ID99K
InChIInChI=1S/C11H6ClF3N4O2/c12-7-4-6(11(13,14)15)5-17-9(7)18-10-8(19(20)21)2-1-3-16-10/h1-5H,(H,16,17,18)
InChIKeyOPIRLHGQOCBRTR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1cccnc1Nc2ncc(cc2Cl)C(F)(F)F
OpenEye OEToolkits 2.0.6c1cc(c(nc1)Nc2c(cc(cn2)C(F)(F)F)Cl)[N+](=O)[O-]
FormulaC11 H6 Cl F3 N4 O2
Name3-chloranyl-~{N}-(3-nitropyridin-2-yl)-5-(trifluoromethyl)pyridin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain5nud Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5nud Approaches to selective fibroblast growth factor receptor 4 inhibition through targeting the ATP-pocket middle-hinge region.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L473 R483 V550 E551 C552 A553 A554 L619
Binding residue
(residue number reindexed from 1)		L21 R29 V96 E97 C98 A99 A100 L150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.49,Kd=32nM
Enzymatic activity
Catalytic site (original residue number in PDB) D612 R616 N617 D630
Catalytic site (residue number reindexed from 1) D143 R147 N148 D161
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:5nud, PDBe:5nud, PDBj:5nud
PDBsum5nud
PubMed30108871
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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