Structure of PDB 7vkn Chain A Binding Site BS01

Receptor Information
>7vkn Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSGIRVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPEQDKMLVAVKAL
KEASESARQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHRD
LNRFLRSHGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHF
VHRDLATRNCLVGQGLVVKIGDFGMRDIYSTDYYRVGGRTMLPIRWMPPE
SILYRKFTTESDVWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELE
RPRACPPEVYAIMRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDV
Ligand information
Ligand ID7GI
InChIInChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
InChIKeyFIKPXCOQUIZNHB-WDEREUQCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CNC(=O)c2cnn3c2nc(cc3)NC(c4cc(ccc4O1)F)C
CACTVS 3.385C[CH]1CNC(=O)c2cnn3ccc(N[CH](C)c4cc(F)ccc4O1)nc23
CACTVS 3.385C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23
OpenEye OEToolkits 2.0.7C[C@H]1CNC(=O)c2cnn3c2nc(cc3)N[C@@H](c4cc(ccc4O1)F)C
FormulaC18 H18 F N5 O2
NameRepotrectinib;
TPX-0005
ChEMBLCHEMBL4298138
DrugBankDB16826
ZINC
PDB chain7vkn 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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PDB7vkn Molecular Characteristics of Repotrectinib That Enable Potent Inhibition of TRK Fusion Proteins and Resistant Mutations.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V524 A542 M592 R595 N655 L657 G667 R673
Binding residue
(residue number reindexed from 1)		V28 A46 M96 R99 N159 L161 G171 R176
Annotation score1
Binding affinityBindingDB: IC50=0.400000nM
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:7vkn, PDBe:7vkn, PDBj:7vkn
PDBsum7vkn
PubMed34625502
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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