Structure of PDB 5grn Chain A Binding Site BS01

Receptor Information
>5grn Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRWEFPRDGLVLGRVLGSGAFGKVVEGTAYGLSRSQPVMKVAVKMLKPTA
RSSEKQALMSELKIMTHLGPHLNIVNLLGACTKSGPIYIITEYCFYGDLV
NYLHKNRDSFLSNSEGLTLLDLLSFTYQVARGMEFLASKNCVHRDLAARN
VLLAQGKIVKICDFGLARDIMHDSNYVSKGSTFLPVKWMAPESIFDNLYT
TLSDVWSYGILLWEIFSLGGTPYPGMMVDSTFYNKIKSGYRMAKPDHATS
EVYEIMVKCWNSEPEKRPSFYHLSEIVENLLPGQY
Ligand information
Ligand ID748
InChIInChI=1S/C34H34N8O2/c1-24-8-13-29(20-31(24)40-34-37-17-14-30(39-34)27-6-4-15-35-21-27)38-32(43)26-11-9-25(10-12-26)23-42(19-18-41(2)3)33(44)28-7-5-16-36-22-28/h4-17,20-22H,18-19,23H2,1-3H3,(H,38,43)(H,37,39,40)
InChIKeyNWVOHJOHQOHBMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN(CCN(C)C)C(=O)c5cccnc5
CACTVS 3.385CN(C)CCN(Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)C(=O)c5cccnc5
FormulaC34 H34 N8 O2
NameN-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide
ChEMBLCHEMBL4247298
DrugBank
ZINC
PDB chain5grn Chain A Residue 1001 [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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PDB5grn Crystal Structure of PDGFRA in Complex with WQ-C-159
Resolution1.77 Å
Binding residue
(original residue number in PDB)		L599 A625 K627 E644 M648 I672 T674 Y676 C677 L809 C814 H816 L825 C835 D836 F837
Binding residue
(residue number reindexed from 1)		L16 A42 K44 E61 M65 I89 T91 Y93 C94 L136 C141 H143 L152 C162 D163 F164
Annotation score1
Binding affinityBindingDB: IC50=132nM
Enzymatic activity
Catalytic site (original residue number in PDB) D818 R822 N823 D836
Catalytic site (residue number reindexed from 1) D145 R149 N150 D163
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:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5grn, PDBe:5grn, PDBj:5grn
PDBsum5grn
PubMed
UniProtP16234|PGFRA_HUMAN Platelet-derived growth factor receptor alpha (Gene Name=PDGFRA)

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