Structure of PDB 6d1y Chain A Binding Site BS01

Receptor Information
>6d1y Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKGSGLQGHIIENPQYFSDACVHHIKRRDIVLKWELGEGAFGKVFLAECH
NLLDKMLVAVKALKEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGR
PLLMVFEYMRHGDLNRFLRSHGPDAKLGPLGLGQLLAVASQVAAGMVYLA
GLHFVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRTMLPIRWMPP
ESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGREL
ERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVLG
Ligand information
Ligand IDFQJ
InChIInChI=1S/C17H13Cl2N3O/c1-11-9-16(22(21-11)13-5-3-2-4-6-13)20-17(23)14-8-7-12(18)10-15(14)19/h2-10H,1H3,(H,20,23)
InChIKeyAJPLAFYBSJYISV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(n(n1)c2ccccc2)NC(=O)c3ccc(cc3Cl)Cl
ACDLabs 12.01n1n(c(cc1C)NC(c2ccc(cc2Cl)Cl)=O)c3ccccc3
CACTVS 3.385Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)n(n1)c3ccccc3
FormulaC17 H13 Cl2 N3 O
Name2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
ChEMBLCHEMBL1896117
DrugBank
ZINCZINC000006881779
PDB chain6d1y Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6d1y Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		S484 G485 L486 E560 F646 H648 D668 G670
Binding residue
(residue number reindexed from 1)		S4 G5 L6 E77 F154 H156 D176 G178
Annotation score1
Binding affinityBindingDB: IC50=3300nM
Enzymatic activity
Catalytic site (original residue number in PDB) D650 R654 N655 D668
Catalytic site (residue number reindexed from 1) D158 R162 N163 D176
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:6d1y, PDBe:6d1y, PDBj:6d1y
PDBsum6d1y
PubMed29672039
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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