Structure of PDB 5saw Chain A Binding Site BS01

Receptor Information
>5saw 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]
VDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVGHPLLVAV
KILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYM
ENGDLNQFLSAHQLEDPGDPTISYPMLLHVAAQIASGMRYLATLNFVHRD
LATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECIL
MGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGR
QVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAE
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 chain5saw 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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PDB5saw Crystal Structure of a DDR1 complex
Resolution1.601 Å
Binding residue
(original residue number in PDB)		A653 K655 E672 M676 L679 I685 T701 M704 H758 A777 D778
Binding residue
(residue number reindexed from 1)		A49 K51 E68 M72 L75 I81 T97 M100 H148 A167 D168
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:5saw, PDBe:5saw, PDBj:5saw
PDBsum5saw
PubMed
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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