Structure of PDB 6fin Chain A Binding Site BS01

Receptor Information
>6fin Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSPLNVRKGHPLLVAVK
ILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYME
NGDLNQFLSAHQLEDKAAPTISYPMLLHVAAQIASGMRYLATLNFVHRDL
ATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILM
GKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQ
VYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALN
Ligand information
Ligand IDDJQ
InChIInChI=1S/C27H27N7O3/c35-25(19-8-9-22-20(14-19)15-28-30-22)32-12-10-27(11-13-32)26(36)33(17-34(27)21-4-2-1-3-5-21)16-23-29-24(31-37-23)18-6-7-18/h1-5,8-9,14-15,18H,6-7,10-13,16-17H2,(H,28,30)
InChIKeySCNJPRUXBGWNTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)Cc6nc(no6)C7CC7
CACTVS 3.385O=C(N1CCC2(CC1)N(CN(Cc3onc(n3)C4CC4)C2=O)c5ccccc5)c6ccc7[nH]ncc7c6
FormulaC27 H27 N7 O3
Name3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
ChEMBL
DrugBank
ZINC
PDB chain6fin Chain A Residue 1009 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fin DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		V624 A653 K655 E672 L679 I685 M699 T701 M704 A783 D784 F785
Binding residue
(residue number reindexed from 1)		V22 A48 K50 E67 L74 I80 M94 T96 M99 A166 D167 F168
Annotation score1
Binding affinityBindingDB: IC50=13.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D766 R770 N771 D784
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: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:6fin, PDBe:6fin, PDBj:6fin
PDBsum6fin
PubMed30452219
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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