Structure of PDB 5kmj Chain A Binding Site BS01

Receptor Information
>5kmj 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]
LQGHIIENPQACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKM
LVAVKALKEESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEY
MRHGDLNRFLRSHGPDAKGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLH
FVHRDLATRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMP
PESILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRE
LERPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVL
Ligand information
Ligand ID6UF
InChIInChI=1S/C20H17N3OS/c24-20(22-13-16-7-3-4-10-21-16)14-23-17-8-2-1-6-15(17)12-18(23)19-9-5-11-25-19/h1-12H,13-14H2,(H,22,24)
InChIKeyHTRIQCMSXMSDKF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(Cn1c2ccccc2cc1c3sccc3)NCc4ccccn4
OpenEye OEToolkits 2.0.5c1ccc2c(c1)cc(n2CC(=O)NCc3ccccn3)c4cccs4
FormulaC20 H17 N3 O S
Name~{N}-(pyridin-2-ylmethyl)-2-(2-thiophen-2-ylindol-1-yl)ethanamide
ChEMBLCHEMBL4085721
DrugBank
ZINCZINC000021528217
PDB chain5kmj Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kmj Structural characterization of nonactive site, TrkA-selective kinase inhibitors.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		G488 H489 I490 N493 L564 V573 H648 G667 D668 G670
Binding residue
(residue number reindexed from 1)		G3 H4 I5 N8 L73 V82 H153 G172 D173 G175
Annotation score1
Binding affinityBindingDB: IC50=607nM
Enzymatic activity
Catalytic site (original residue number in PDB) D650 A652 R654 N655 D668 S677 L689
Catalytic site (residue number reindexed from 1) D155 A157 R159 N160 D173 S182 L194
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:5kmj, PDBe:5kmj, PDBj:5kmj
PDBsum5kmj
PubMed28039433
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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