Structure of PDB 7feh Chain A Binding Site BS01

Receptor Information
>7feh Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVFPLNVRKGHPLLVAVK
ILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYME
NGDLNQFLSAHQLEDKPTISYPMLLHVAAQIASGMRYLATLNFVHRDLAT
RNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGK
FTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVY
LSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNT
Ligand information
Ligand ID3UI
InChIInChI=1S/C21H23ClF3N3O4S/c1-2-33(30,31)19-4-3-16(22)9-15(19)13-27-20(29)14-10-17(28-7-5-26-6-8-28)12-18(11-14)32-21(23,24)25/h3-4,9-12,26H,2,5-8,13H2,1H3,(H,27,29)
InChIKeyFNPFZOPPAGELAN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)c1ccc(cc1CNC(=O)c2cc(cc(c2)OC(F)(F)F)N3CCNCC3)Cl
CACTVS 3.385CC[S](=O)(=O)c1ccc(Cl)cc1CNC(=O)c2cc(OC(F)(F)F)cc(c2)N3CCNCC3
FormulaC21 H23 Cl F3 N3 O4 S
NameN-[(5-chloranyl-2-ethylsulfonyl-phenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyloxy)benzamide
ChEMBL
DrugBank
ZINC
PDB chain7feh 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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PDB7feh Novel potent and highly selective DDR1 inhibitors from integrated lead finding
Resolution1.61 Å
Binding residue
(original residue number in PDB)		E672 M676 I685 T701 F762 H764 A783 D784 F785
Binding residue
(residue number reindexed from 1)		E67 M71 I80 T96 F143 H145 A164 D165 F166
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: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
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7feh, PDBe:7feh, PDBj:7feh
PDBsum7feh
PubMed
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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