Structure of PDB 5fm2 Chain A Binding Site BS01

Receptor Information
>5fm2 Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKM
LKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKY
GSLRGFLRESALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAE
GRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDV
WSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLM
LQCWKQEPDKRPVFADISKDLEKMMVK
Ligand information
Ligand IDPP1
InChIInChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
InChIKeyZVPDNRVYHLRXLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)N
CACTVS 3.341Cc1ccc(cc1)c2nn(c3ncnc(N)c23)C(C)(C)C
ACDLabs 10.04n1c(c2c(nc1)n(nc2c3ccc(cc3)C)C(C)(C)C)N
FormulaC16 H19 N5
Name1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
ChEMBLCHEMBL306380
DrugBankDB01809
ZINCZINC000002047275
PDB chain5fm2 Chain A Residue 2012 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fm2 RET Functions as a Dual-Specificity Kinase that Requires Allosteric Inputs from Juxtamembrane Elements.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		L730 F735 V738 A756 K758 E775 V804 A807 L881 S891
Binding residue
(residue number reindexed from 1)		L21 F26 V29 A47 K49 E66 V95 A98 L147 S157
Annotation score1
Binding affinityBindingDB: IC50=11nM
Enzymatic activity
Catalytic site (original residue number in PDB) D850 D874 A876 R878 N879 D892
Catalytic site (residue number reindexed from 1) D116 D140 A142 R144 N145 D158
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5fm2, PDBe:5fm2, PDBj:5fm2
PDBsum5fm2
PubMed28009299
UniProtP07949|RET_HUMAN Proto-oncogene tyrosine-protein kinase receptor Ret (Gene Name=RET)

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