Structure of PDB 6dkg Chain A Binding Site BS01

Receptor Information
>6dkg Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKALKEA
SESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNR
FLRSHGPDGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVGQG
LVVKIGDFGYSTDYYRTMLPIRWMPPESILYRKFTTESDVWSFGVVLWEI
FTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRGCWQREPQQ
RHSIKDVHARLQALAQAPPVYLDVLG
Ligand information
Ligand ID22L
InChIInChI=1S/C12H8N2OS/c15-11-10-9(8-4-2-1-3-5-8)6-16-12(10)14-7-13-11/h1-7H,(H,13,14,15)
InChIKeyOLGMRBGIXZANNV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2NC=Nc1scc(c12)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2csc3c2C(=O)NC=N3
CACTVS 3.385O=C1NC=Nc2scc(c3ccccc3)c12
FormulaC12 H8 N2 O S
Name5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
ChEMBLCHEMBL1369722
DrugBank
ZINCZINC000008578704
PDB chain6dkg 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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PDB6dkg Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		K513 W514 E515
Binding residue
(residue number reindexed from 1)		K14 W15 E16
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D650 R654 N655 D668
Catalytic site (residue number reindexed from 1) D139 R143 N144 D157
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:6dkg, PDBe:6dkg, PDBj:6dkg
PDBsum6dkg
PubMed29944371
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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