Structure of PDB 4ymj Chain A Binding Site BS01

Receptor Information
>4ymj Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIHVQHIKRRDIVLKRELGEGAFGKVFLAECYNLSPTKDKMLVAVKALKD
PTLAARKDFQREAELLTNLQHEHIVKFYGVCGDGDPLIMVFEYMKHGDLN
KFLRAHGPGELGLSQMLHIASQIASGMVYLASQHFVHRDLATRNCLVGAN
LLVKIGDFGDVYSTDYYRHTMLPIRWMPPESIMYRKFTTESDVWSFGVIL
WEIFTYGKQPWFQLSNTEVIECITQGRVLERPRVCPKEVYDVMLGCWQRE
PQQRLNIKEIYKILHALGKAT
Ligand information
Ligand ID4EJ
InChIInChI=1S/C20H15N5/c21-12-15-6-8-17(9-7-15)18-14-23-20-11-10-19(24-25(18)20)22-13-16-4-2-1-3-5-16/h1-11,14H,13H2,(H,22,24)
InChIKeyOXQTXNVWTNDAQF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N#Cc1ccc(cc1)c2cnc3ccc(NCc4ccccc4)nn23
ACDLabs 12.01c1(ccc(cc1)c3n2nc(ccc2nc3)NCc4ccccc4)C#N
OpenEye OEToolkits 1.9.2c1ccc(cc1)CNc2ccc3ncc(n3n2)c4ccc(cc4)C#N
FormulaC20 H15 N5
Name4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
ChEMBLCHEMBL3582427
DrugBank
ZINCZINC000263620868
PDB chain4ymj Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ymj (R)-2-Phenylpyrrolidine Substituted Imidazopyridazines: A New Class of Potent and Selective Pan-TRK Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G545 V552 A570 K572 F617 Y619 M620 L686 F698
Binding residue
(residue number reindexed from 1)		G19 V26 A44 K46 F91 Y93 M94 L146 F158
Annotation score1
Binding affinityMOAD: ic50=0.1uM
PDBbind-CN: -logKd/Ki=7.00,IC50=0.1uM
BindingDB: IC50=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D679 R683 N684 D697 S706
Catalytic site (residue number reindexed from 1) D139 R143 N144 D157 S163
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:4ymj, PDBe:4ymj, PDBj:4ymj
PDBsum4ymj
PubMed26005534
UniProtQ16288|NTRK3_HUMAN NT-3 growth factor receptor (Gene Name=NTRK3)

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