Structure of PDB 6joi Chain A Binding Site BS01

Receptor Information
>6joi Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHEYIYVDPMQLPYDSRWEFPRDGLVLGRVLGSGAFGKVVEGTAYGLSRS
QPVMKVAVKMLKPTARSSEKQALMSELKIMTHLGPHLNIVNLLGACTKSG
PIYIIIEYCFYGDLVNYLHKNRDSFLGLTLLDLLSFTYQVARGMEFLASK
NCVHRDLAARNVLLAQGKIVKICDFGLTFLPVKWMAPESIFDNLYTTLSD
VWSYGILLWEIFSLGGTPYPGMMVDSTFYNKIKSGYRMAKPDHATSEVYE
IMVKCWNSEPEKRPSFYHLSEIVENLLPGQYKKSYEKIHLDFLKSD
Ligand information
Ligand ID6T2
InChIInChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
InChIKeyDYNHJHQFHQTFTP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC(CC6)N
CACTVS 3.385CC1(COC1)COc2ccc3n(cnc3c2)c4ccc5cccc(N6CCC(N)CC6)c5n4
FormulaC26 H29 N5 O2
Name1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine;
Crenolanib
ChEMBLCHEMBL2105728
DrugBankDB11832
ZINCZINC000003820043
PDB chain6joi Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6joi Crystal structure of PDGFRA T674I in complex with crenolanib by co-crystallization
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y676 C677 L825 D836
Binding residue
(residue number reindexed from 1)		Y108 C109 L163 D174
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D818 R822 N823 D836
Catalytic site (residue number reindexed from 1) D156 R160 N161 D174
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6joi, PDBe:6joi, PDBj:6joi
PDBsum6joi
PubMed
UniProtP16234|PGFRA_HUMAN Platelet-derived growth factor receptor alpha (Gene Name=PDGFRA)

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