Structure of PDB 5sav Chain A Binding Site BS01

Receptor Information
>5sav Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVHPLLVAVKILRPDAT
KNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQF
LSAHQLEDKAAEGAPGDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLA
TRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMG
KFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQV
YLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDA
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 chain5sav 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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PDB5sav Crystal Structure of a DDR1 complex
Resolution1.76 Å
Binding residue
(original residue number in PDB)		V624 A653 E672 M676 L679 I685 T701 M704 H758 L767 A777 D778 F779
Binding residue
(residue number reindexed from 1)		V23 A41 E60 M64 L67 I73 T89 M92 H146 L155 A165 D166 F167
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:5sav, PDBe:5sav, PDBj:5sav
PDBsum5sav
PubMed
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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