Structure of PDB 6nsp Chain A Binding Site BS01

Receptor Information
>6nsp Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEA
SESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNR
FLRSHGPDAAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLA
TRNCLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYR
KFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRAC
PPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVL
Ligand information
Ligand IDL0P
InChIInChI=1S/C24H20N4O2S/c1-16-8-7-13-27-23(16)26-22(17-9-3-2-4-10-17)24(27)25-20(29)14-28-18-11-5-6-12-19(18)31-15-21(28)30/h2-13H,14-15H2,1H3,(H,25,29)
InChIKeyMSTWIUSEUCGNEI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccn2c1nc(c2NC(=O)CN3c4ccccc4SCC3=O)c5ccccc5
CACTVS 3.385Cc1cccn2c(NC(=O)CN3C(=O)CSc4ccccc34)c(nc12)c5ccccc5
ACDLabs 12.01Cc1cccn2c1nc(c2NC(=O)CN4C(CSc3c4cccc3)=O)c5ccccc5
FormulaC24 H20 N4 O2 S
NameN-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
ChEMBL
DrugBank
ZINCZINC000025737525
PDB chain6nsp 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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PDB6nsp Deciphering the Allosteric Binding Mechanism of the Human Tropomyosin Receptor Kinase A ( hTrkA) Inhibitors.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		K544 E560 L564 M587 F589 G667 D668 G670
Binding residue
(residue number reindexed from 1)		K45 E61 L65 M88 F90 G165 D166 G168
Annotation score1
Binding affinityMOAD: ic50=44.1pM
PDBbind-CN: -logKd/Ki=7.36,IC50=44.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D650 R654 N655 D668
Catalytic site (residue number reindexed from 1) D148 R152 N153 D166
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:6nsp, PDBe:6nsp, PDBj:6nsp
PDBsum6nsp
PubMed31059222
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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