Structure of PDB 5dde Chain A Binding Site BS01

Receptor Information
>5dde 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 ID5A0
InChIInChI=1S/C17H21F2N5S2/c1-17(2)9-20-16(26-17)24-5-3-23(4-6-24)14-12-7-11(8-13(18)19)25-15(12)22-10-21-14/h7,10,13H,3-6,8-9H2,1-2H3
InChIKeyCCXCUJOBJWILJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)F)cc34
OpenEye OEToolkits 1.9.2CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)F)C
ACDLabs 12.01c12ncnc(c1cc(CC(F)F)s2)N3CCN(CC3)C4=NCC(S4)(C)C
FormulaC17 H21 F2 N5 S2
Name6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;
MI-859
ChEMBLCHEMBL3613789
DrugBank
ZINCZINC000263620301
PDB chain5dde 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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PDB5dde Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		S155 H181 F238 C241 Y276 M278 N282 Y319 M322 Y323
Binding residue
(residue number reindexed from 1)		S134 H160 F217 C220 Y255 M257 N261 Y298 M301 Y302
Annotation score1
Binding affinityMOAD: ic50=65nM
PDBbind-CN: -logKd/Ki=7.19,IC50=65nM
BindingDB: IC50=65nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5dde, PDBe:5dde, PDBj:5dde
PDBsum5dde
PubMed26288158
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

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