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Receptor Information

>7du9 Chain B (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GPLSLSVDAFKPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYT
TVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLI
VEYAKYGSLRGFLRESLTMGDLISFAWQISQGMQYLAEMKLVHRDLAARN
ILVAEGRKMKISDFGLSRDVQGRIPVKWMAIESLFDHIYTTQSDVWSFGV
LLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWK
QEPDKRPVFADISKDLEKMMVKR

Ligand ID

Q4J

InChI

InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27-/m0/s1

InChIKey

GBLBJPZSROAGMF-BATDWUPUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)OC)C
OpenEye OEToolkits 2.0.7	Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)N[C@@H](C)c4ccc(nc4)n5cc(cn5)F)OC)C
CACTVS 3.385	CO[C]1(CC[CH](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[CH](C)c4ccc(nc4)n5cc(F)cn5
CACTVS 3.385	CO[C@]1(CC[C@@H](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=O)N[C@@H](C)c4ccc(nc4)n5cc(F)cn5
ACDLabs 12.01	c1c(nnc1Nc2cc(C)nc(n2)C3CCC(CC3)(OC)C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)C

Formula

C27 H32 F N9 O2

Name

Pralsetinib;
BLU-667;
trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide

ChEMBL

DrugBank

ZINC

PDB chain

7du9 Chain B Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7du9 Selective RET inhibitor TAS0953/HM06
Resolution	2.31 Å
Binding residue (original residue number in PDB)	L730 G731 E732 G733 G736 K737 V738 A756 M759 E805 Y806 A807 G810 L881
Binding residue (residue number reindexed from 1)	L27 G28 E29 G30 G33 K34 V35 A53 M56 E102 Y103 A104 G107 L152
Annotation score	1
Binding affinity	BindingDB: IC50=6000nM

Enzyme Commision number

2.7.10.1: receptor protein-tyrosine kinase.

	Molecular Function
GO:0004672	protein kinase activity
GO:0004713	protein tyrosine kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation

PDB	RCSB:7du9, PDBe:7du9, PDBj:7du9
PDBsum	7du9
PubMed
UniProt	P07949\|RET_HUMAN Proto-oncogene tyrosine-protein kinase receptor Ret (Gene Name=RET)

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Structure of PDB 7du9 Chain B Binding Site BS01