Structure of PDB 4yne Chain A Binding Site BS01

Receptor Information
>4yne Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSGIRVHHIKRRDIVLKWELGEGAFGKVFLAECHNLLPDKMLVAVKALKE
RQDFQREAELLTMLQHQHIVRFFGVCTEGRPLLMVFEYMRHGDLNRFLRS
HGPDAKLLAGGEDVAPGPLGLGQLLAVASQVAAGMVYLAGLHFVHRDLAT
RNCLVGQGLVVKIGDFGMSTDYYRTMLPIRWMPPESILYRKFTTESDVWS
FGVVLWEIFTYGKQPWYQLSNTEAIDCITQGRELERPRACPPEVYAIMRG
CWQREPQQRHSIKDVHARLQALAQAPPVYLD
Ligand information
Ligand ID4EK
InChIInChI=1S/C21H18FN5/c22-16-6-3-5-15(13-16)18-8-4-12-26(18)21-10-9-20-24-14-19(27(20)25-21)17-7-1-2-11-23-17/h1-3,5-7,9-11,13-14,18H,4,8,12H2/t18-/m1/s1
InChIKeyRKERQEKFTWWCEY-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccnc(c1)c2cnc3n2nc(cc3)N4CCC[C@@H]4c5cccc(c5)F
CACTVS 3.385Fc1cccc(c1)[CH]2CCCN2c3ccc4ncc(n4n3)c5ccccn5
ACDLabs 12.01c1(cccc(c1)C5CCCN5c4nn3c(ncc3c2ncccc2)cc4)F
OpenEye OEToolkits 1.9.2c1ccnc(c1)c2cnc3n2nc(cc3)N4CCCC4c5cccc(c5)F
CACTVS 3.385Fc1cccc(c1)[C@H]2CCCN2c3ccc4ncc(n4n3)c5ccccn5
FormulaC21 H18 F N5
Name6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)imidazo[1,2-b]pyridazine
ChEMBLCHEMBL3582439
DrugBank
ZINCZINC000116156918
PDB chain4yne 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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PDB4yne (R)-2-Phenylpyrrolidine Substituted Imidazopyridazines: A New Class of Potent and Selective Pan-TRK Inhibitors.
Resolution2.0229 Å
Binding residue
(original residue number in PDB)		F521 A542 F589 M592 N655 L657 G667 D668
Binding residue
(residue number reindexed from 1)		F25 A44 F86 M89 N152 L154 G164 D165
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.52,IC50=0.003uM
BindingDB: IC50=3.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D650 A652 R654 N655 D668 S677 L689
Catalytic site (residue number reindexed from 1) D147 A149 R151 N152 D165 S169 L177
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:4yne, PDBe:4yne, PDBj:4yne
PDBsum4yne
PubMed26005534
UniProtP04629|NTRK1_HUMAN High affinity nerve growth factor receptor (Gene Name=NTRK1)

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