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BioLiP

Structure of PDB 5say Chain B Binding Site BS01

Receptor Information
>5say Chain B (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFHPLLVAVKILR
PDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGD
LNQFLSAHQLEDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCL
VGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTA
SDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRP
PACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALN
Ligand information
Ligand ID1IJ
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-2-4-14(10-16)18(28)25-8-7-13-3-1-5-15(9-13)29-17-11-26-19(24)27-12-17/h1-6,9-12H,7-8H2,(H,25,28)(H2,24,26,27)
InChIKeyJABJAPNNNDHTEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Oc2cnc(nc2)N)CCNC(=O)c3cccc(c3)OC(F)(F)F
CACTVS 3.385Nc1ncc(Oc2cccc(CCNC(=O)c3cccc(OC(F)(F)F)c3)c2)cn1
ACDLabs 12.01Nc1ncc(Oc2cc(CCNC(=O)c3cccc(OC(F)(F)F)c3)ccc2)cn1
FormulaC20 H17 F3 N4 O3
NameN-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide
ChEMBL
DrugBank
ZINC
PDB chain5say Chain B Residue 1008 [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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PDB5say Crystal Structure of a DDR1 complex
Resolution2.19 Å
Binding residue
(original residue number in PDB)		V624 A653 K655 E672 M676 L679 I685 M699 T701 Y703 M704 H758 L767 A777 D778
Binding residue
(residue number reindexed from 1)		V23 A45 K47 E64 M68 L71 I77 M91 T93 Y95 M96 H141 L150 A160 D161
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:5say, PDBe:5say, PDBj:5say
PDBsum5say
PubMed
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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