Structure of PDB 5sax Chain A Binding Site BS01

Receptor Information
>5sax Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPGHPLLVAVK
ILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYME
NGDLNQFLSAHQLEDKAAEGAPGDPTISYPMLLHVAAQIASGMRYLATLN
FVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMA
WECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFF
RDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALN
TV
Ligand information
Ligand ID1IM
InChIInChI=1S/C22H15F3N2O/c23-22(24,25)19-7-2-8-20(14-19)27-21(28)13-18-5-1-4-16(12-18)9-10-17-6-3-11-26-15-17/h1-8,11-12,14-15H,13H2,(H,27,28)
InChIKeyNGGVWQHQHPAORG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C#Cc2cccnc2)CC(=O)Nc3cccc(c3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(ccc1)NC(=O)Cc1cccc(C#Cc2cccnc2)c1
CACTVS 3.385FC(F)(F)c1cccc(NC(=O)Cc2cccc(c2)C#Cc3cccnc3)c1
FormulaC22 H15 F3 N2 O
Name2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]acetamide
ChEMBL
DrugBank
ZINC
PDB chain5sax 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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PDB5sax Crystal Structure of a DDR1 complex
Resolution1.902 Å
Binding residue
(original residue number in PDB)		K655 E672 M676 L679 I685 T701 M704 A777 D778
Binding residue
(residue number reindexed from 1)		K50 E67 M71 L74 I80 T96 M99 A172 D173
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:5sax, PDBe:5sax, PDBj:5sax
PDBsum5sax
PubMed
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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