Structure of PDB 4cki Chain A Binding Site BS01

Receptor Information
>4cki Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLSLSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGR
AGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGP
LLLIVEYAKYGSLRGFLRESRKVDERALTMGDLISFAWQISQGMQYLAEM
KLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWT
AIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGH
RMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain4cki Chain A Residue 2022 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cki Oncogenic RET kinase domain mutations perturb the autophosphorylation trajectory by enhancing substrate presentation in trans.
Resolution2.116 Å
Binding residue
(original residue number in PDB)		L730 G731 E732 V738 A756 E805 A807 S811 L881
Binding residue
(residue number reindexed from 1)		L31 G32 E33 V39 A57 E106 A108 S112 L163
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=5.96,Kd=1.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D850 D874 A876 R878 N879 D892
Catalytic site (residue number reindexed from 1) D132 D156 A158 R160 N161 D174
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:4cki, PDBe:4cki, PDBj:4cki
PDBsum4cki
PubMed24560924
UniProtP07949|RET_HUMAN Proto-oncogene tyrosine-protein kinase receptor Ret (Gene Name=RET)

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