Structure of PDB 8j63 Chain A Binding Site BS01

Receptor Information
>8j63 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]
ACVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPKMLVAVKALKEASAR
QDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSH
GPDAKLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRN
CLVGQGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFT
TESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPE
VYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVL
Ligand information
Ligand IDA6X
InChIInChI=1S/C34H31F3N8O3/c1-21-19-44(20-41-21)27-15-24(34(35,36)37)14-25(16-27)42-33(47)29-17-28-13-23(22(29)2)5-6-26-18-40-31-8-7-30(43-45(26)31)38-11-9-32(46)39-10-3-4-12-48-28/h7-8,13-20H,3-4,9-12H2,1-2H3,(H,38,43)(H,39,46)(H,42,47)
InChIKeyYVDCINMNXNRYMU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3cc4cc(c3C)C#Cc5cnc6n5nc(cc6)NCCC(=O)NCCCCO4)C(F)(F)F
CACTVS 3.385Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCNC(=O)CCNC5=Nn6c(C=C5)ncc6C#Cc(c4)c3C)cc(c2)C(F)(F)F
FormulaC34 H31 F3 N8 O3
Name4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-11-oxo-5-oxa-10,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8j63 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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PDB8j63 Structure-Based Optimization of the Third Generation Type II Macrocycle TRK Inhibitors with Improved Activity against Solvent-Front, xDFG, and Gatekeeper Mutations.
Resolution3.0005 Å
Binding residue
(original residue number in PDB)		L516 G517 V524 K544 E560 L564 Y591 M592 L657 G667 D668 F669 G670 M671 L795
Binding residue
(residue number reindexed from 1)		L17 G18 V25 K42 E56 L60 Y87 M88 L152 G162 D163 F164 G165 M166 L290
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:8j63, PDBe:8j63, PDBj:8j63
PDBsum8j63
PubMed37676745
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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