Structure of PDB 7xaf Chain A Binding Site BS01

Receptor Information
>7xaf Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDACVHHIKRRDIVLKWELGEGAFGKVFLAECHNKMLVAVKALKEARQDF
QREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRSHGPD
AKAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLATRNCLVG
QGLVVKIGDFGMSRDIYSTDYYRVGGRTMLPIRWMPPESILYRKFTTESD
VWSFGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAI
MRGCWQREPQQRHSIKDVHARLQALAQAPPVYLDVL
Ligand information
Ligand IDFKT
InChIInChI=1S/C35H33F3N8O3/c1-22-20-45(21-41-22)28-16-25(35(36,37)38)15-26(17-28)42-34(48)30-18-29-14-24(23(30)2)7-8-27-19-40-31-9-10-32(43-46(27)31)44(3)12-11-39-33(47)6-4-5-13-49-29/h9-10,14-21H,4-6,11-13H2,1-3H3,(H,39,47)(H,42,48)
InChIKeyBGQOUQWQPRPBKN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCNC(=O)CCCCOc2cc(C#Cc3cnc4C=CC1=Nn34)c(C)c(c2)C(=O)Nc5cc(cc(c5)C(F)(F)F)n6cnc(C)c6
OpenEye OEToolkits 2.0.7Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3cc4cc(c3C)C#Cc5cnc6n5nc(cc6)N(CCNC(=O)CCCCO4)C)C(F)(F)F
FormulaC35 H33 F3 N8 O3
Name4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecaphan-2-yne-45-carboxamide
ChEMBLCHEMBL5195469
DrugBank
ZINC
PDB chain7xaf 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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PDB7xaf Discovery of the First Highly Selective and Broadly Effective Macrocycle-Based Type II TRK Inhibitors that Overcome Clinically Acquired Resistance.
Resolution3.00118 Å
Binding residue
(original residue number in PDB)		L516 E518 G519 V524 K544 E560 L564 V573 M592 H648 L657 G667 D668 F669 G670 M671 L795
Binding residue
(residue number reindexed from 1)		L19 E21 G22 V27 K41 E53 L57 V66 M85 H139 L148 G158 D159 F160 G161 M162 L286
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:7xaf, PDBe:7xaf, PDBj:7xaf
PDBsum7xaf
PubMed35426680
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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