Structure of PDB 5fm3 Chain A Binding Site BS01

Receptor Information
>5fm3 Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVA
VKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEY
AKYGSLRGFLRESALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNIL
VAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQ
SDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMY
RLMLQCWKQEPDKRPVFADISKDLEKMMVK
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 chain5fm3 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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PDB5fm3 RET Functions as a Dual-Specificity Kinase that Requires Allosteric Inputs from Juxtamembrane Elements.
Resolution2.95 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)		L24 F29 V32 A50 K52 E69 V98 A101 L150 S160
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) D119 D143 A145 R147 N148 D161
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:5fm3, PDBe:5fm3, PDBj:5fm3
PDBsum5fm3
PubMed28009299
UniProtP07949|RET_HUMAN Proto-oncogene tyrosine-protein kinase receptor Ret (Gene Name=RET)

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