Structure of PDB 5nwz Chain A Binding Site BS01

Receptor Information
>5nwz Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPARPDQASTVAVK
MLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECA
AKGNLREFLRARRPPGPDLPLSFPVLVSCAYQVARGMQYLESRKCIHRDL
AARNVLVTEDNVMKIADFGLPVKWMAPEALFDRVYTHQSDVWSFGILLWE
IFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPS
QRPTFKQLVEALDKVLLAVSE
Ligand information
Ligand ID9CT
InChIInChI=1S/C23H26N4O4/c1-4-22(28)24-20-8-6-5-7-19(20)23(29)25-21-13-16(26-27-21)10-9-15-11-17(30-2)14-18(12-15)31-3/h5-8,11-14H,4,9-10H2,1-3H3,(H,24,28)(H2,25,26,27,29)
InChIKeyKYCYQUFXRBXHGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1ccccc1C(=O)Nc2cc(n[nH]2)CCc3cc(cc(c3)OC)OC
CACTVS 3.385CCC(=O)Nc1ccccc1C(=O)Nc2[nH]nc(CCc3cc(OC)cc(OC)c3)c2
FormulaC23 H26 N4 O4
Name~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide
ChEMBL
DrugBank
ZINC
PDB chain5nwz 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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PDB5nwz Approaches to selective fibroblast growth factor receptor 4 inhibition through targeting the ATP-pocket middle-hinge region.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		L473 G474 C477 A501 K503 E520 M524 I534 V550 A553 G556 N557 L619 D630 F631
Binding residue
(residue number reindexed from 1)		L20 G21 C24 A48 K50 E67 M71 I81 V97 A100 G103 N104 L156 D167 F168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.10,Kd=0.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D612 R616 N617 D630
Catalytic site (residue number reindexed from 1) D149 R153 N154 D167
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:5nwz, PDBe:5nwz, PDBj:5nwz
PDBsum5nwz
PubMed30108871
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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