Structure of PDB 5ddc Chain A Binding Site BS01

Receptor Information
>5ddc Chain A (length=465) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNR
VGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVS
DVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRD
VHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLY
LKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGH
LERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYM
YLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVI
PNLLKEAASLLEAGSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHV
GWATFLVQSLGRFEGQVRQKVRIVSPVLTFQSEKMKGMKELLVATKINSS
AIKLQLTAQSQVQMK
Ligand information
Ligand ID59V
InChIInChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2
InChIKeyMNFNLHWFXSXVRM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)Cc1sc2ncnc(N3CCN(CC3)c4sc(nn4)C(F)(F)F)c2c1
OpenEye OEToolkits 1.9.2c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)(F)F)CC(F)(F)F
ACDLabs 12.01c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)(F)F
FormulaC15 H12 F6 N6 S2
Name6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine;
MI-352
ChEMBLCHEMBL3613784
DrugBank
ZINCZINC000220679103
PDB chain5ddc Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ddc Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		S155 L177 S178 H181 F238 C241 Y276 M278 N282 Y319 M322 Y323
Binding residue
(residue number reindexed from 1)		S133 L155 S156 H159 F216 C219 Y254 M256 N260 Y297 M300 Y301
Annotation score1
Binding affinityMOAD: ic50=92nM
PDBbind-CN: -logKd/Ki=7.04,IC50=92nM
BindingDB: IC50=92nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5ddc, PDBe:5ddc, PDBj:5ddc
PDBsum5ddc
PubMed26288158
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

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