Structure of PDB 5saz Chain A Binding Site BS01

Receptor Information
>5saz Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSHPLLVAVKILRPDAT
KNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQF
LSAHQLEDKAADPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCL
VGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTA
SDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRP
PACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTV
Ligand information
Ligand ID1IW
InChIInChI=1S/C23H19Cl2N5O3/c24-18-3-2-15(29-22(32)14-1-4-20(19(25)10-14)26-7-8-31)11-17(18)23(33)30-16-9-13-5-6-27-21(13)28-12-16/h1-6,9-12,26,31H,7-8H2,(H,27,28)(H,29,32)(H,30,33)
InChIKeyCFIGHGMQRALVCP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCNc1ccc(cc1Cl)C(=O)Nc2ccc(Cl)c(c2)C(=O)Nc3cnc4[nH]ccc4c3
ACDLabs 12.01OCCNc1ccc(cc1Cl)C(=O)Nc1cc(c(Cl)cc1)C(=O)Nc1cc2cc[NH]c2nc1
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)Nc2ccc(c(c2)C(=O)Nc3cc4cc[nH]c4nc3)Cl)Cl)NCCO
FormulaC23 H19 Cl2 N5 O3
Name2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain5saz 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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PDB5saz Crystal Structure of a DDR1 complex
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V624 A653 K655 E672 M676 I685 T701 M704 L767 A777 D778 F779
Binding residue
(residue number reindexed from 1)		V22 A41 K43 E60 M64 I73 T89 M92 L150 A160 D161 F162
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:5saz, PDBe:5saz, PDBj:5saz
PDBsum5saz
PubMed
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1)

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