Structure of PDB 5ddb Chain A Binding Site BS01

Receptor Information
>5ddb Chain A (length=463) 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
AIKLQLTAQSQVQ
Ligand information
Ligand ID59Q
InChIInChI=1S/C15H13F5N6S2/c16-10(17)13-23-24-14(28-13)26-3-1-25(2-4-26)11-9-5-8(6-15(18,19)20)27-12(9)22-7-21-11/h5,7,10H,1-4,6H2
InChIKeyBWDQNSFITDYIRC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)F
OpenEye OEToolkits 1.9.2c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)C(F)F)CC(F)(F)F
CACTVS 3.385FC(F)c1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
FormulaC15 H13 F5 N6 S2
Name4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;
MI-319
ChEMBLCHEMBL3613786
DrugBank
ZINCZINC000220678829
PDB chain5ddb 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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PDB5ddb Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		S155 L177 S178 H181 C241 Y276 M278 N282 Y319 M322 Y323
Binding residue
(residue number reindexed from 1)		S133 L155 S156 H159 C219 Y254 M256 N260 Y297 M300 Y301
Annotation score1
Binding affinityMOAD: ic50=82nM
PDBbind-CN: -logKd/Ki=7.09,IC50=82nM
BindingDB: IC50=82nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5ddb, PDBe:5ddb, PDBj:5ddb
PDBsum5ddb
PubMed26288158
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

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