Structure of PDB 5dd9 Chain A Binding Site BS01

Receptor Information
>5dd9 Chain A (length=466) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVN
RVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKV
SDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLR
DVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWL
YLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLG
HLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPY
MYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDV
IPNLLKEAASLLEAGSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLH
VGWATFLVQSLGRFEGQVRQKVRIVSPVLTFQSEKMKGMKELLVATKINS
SAIKLQLTAQSQVQMK
Ligand information
Ligand ID59K
InChIInChI=1S/C15H15F3N6S2/c1-9-21-22-14(25-9)24-4-2-23(3-5-24)12-11-6-10(7-15(16,17)18)26-13(11)20-8-19-12/h6,8H,2-5,7H2,1H3
InChIKeyWDNNGANTDITWSR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1nnc(s1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F
ACDLabs 12.01c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C
CACTVS 3.385Cc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
FormulaC15 H15 F3 N6 S2
Name4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
ChEMBLCHEMBL3612085
DrugBank
ZINCZINC000221777222
PDB chain5dd9 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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PDB5dd9 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 K588
Binding residue
(residue number reindexed from 1)		S134 L156 S157 H160 F217 C220 Y255 M257 N261 Y298 M301 Y302 K466
Annotation score1
Binding affinityMOAD: ic50=779nM
PDBbind-CN: -logKd/Ki=6.11,IC50=779nM
BindingDB: IC50=779nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5dd9, PDBe:5dd9, PDBj:5dd9
PDBsum5dd9
PubMed26288158
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

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