Structure of PDB 5sau Chain A Binding Site BS01

Receptor Information
>5sau Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFPRSRLRFKEKLGEGQFGEVHLCEVDSPPLLVAVKILRPDATKNARNDF
LKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLE
DKAAEGAPGDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVG
ENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASD
VWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPA
CPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNT
Ligand information
Ligand ID1IF
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)17-5-2-6-18(12-17)27-20(28)16-4-1-3-14(11-16)7-8-15-9-10-19(25)26-13-15/h1-6,9-13H,(H2,25,26)(H,27,28)
InChIKeyMWTXIEKNSGTHCF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ccc(cn1)C#Cc2cccc(c2)C(=O)Nc3cccc(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)Nc2cccc(c2)C(F)(F)F)C#Cc3ccc(nc3)N
ACDLabs 12.01Nc1ccc(C#Cc2cccc(c2)C(=O)Nc2cc(ccc2)C(F)(F)F)cn1
FormulaC21 H14 F3 N3 O
Name3-[(6-aminopyridin-3-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain5sau Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5sau Crystal Structure of a DDR1 complex
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L616 K655 E672 M676 L679 I685 T701 Y703 M704 H758 L767 A777 D778 F779
Binding residue
(residue number reindexed from 1)		L13 K36 E53 M57 L60 I66 T82 Y84 M85 H139 L148 A158 D159 F160
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5sau, PDBe:5sau, PDBj:5sau
PDBsum5sau
PubMed
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

[Back to BioLiP]