Structure of PDB 6fio Chain A Binding Site BS01

Receptor Information
>6fio Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGPPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVRKG
HPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPL
CMITDYMENGDLNQFLSAHQLEDKAAEGADPTISYPMLLHVAAQIASGMR
YLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVL
PIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIE
NAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFL
AEDALNT
Ligand information
Ligand IDDJH
InChIInChI=1S/C25H24F3N5O3/c1-15-3-2-4-19-21(15)24(23(36)33(19)13-20(34)29-14-25(26,27)28)7-9-32(10-8-24)22(35)16-5-6-18-17(11-16)12-30-31-18/h2-6,11-12H,7-10,13-14H2,1H3,(H,29,34)(H,30,31)
InChIKeyOQTWZMQWXKMALD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(CC3)C(=O)c4ccc5[nH]ncc5c4)c12
OpenEye OEToolkits 2.0.6Cc1cccc2c1C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)N2CC(=O)NCC(F)(F)F
FormulaC25 H24 F3 N5 O3
Name2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain6fio 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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PDB6fio DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		L616 V624 K655 M676 I685 M704 L767 A777 D778 F779
Binding residue
(residue number reindexed from 1)		L19 V27 K58 M79 I88 M107 L168 A178 D179 F180
Annotation score1
Binding affinityMOAD: ic50=0.03uM
BindingDB: IC50=30.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D760 R764 N765 D778
Catalytic site (residue number reindexed from 1) D161 R165 N166 D179
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:6fio, PDBe:6fio, PDBj:6fio
PDBsum6fio
PubMed30452219
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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