Structure of PDB 5ddf Chain A Binding Site BS01

Receptor Information
>5ddf Chain A (length=464) 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
SAIKLQLTAQSQVQ
Ligand information
Ligand ID5A1
InChIInChI=1S/C17H18F5N5S2/c1-15(2)8-23-14(29-15)27-5-3-26(4-6-27)12-10-7-11(16(18,19)17(20,21)22)28-13(10)25-9-24-12/h7,9H,3-6,8H2,1-2H3
InChIKeyGFFCPACLFKCZTI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)C(C(F)(F)F)(F)F)C
CACTVS 3.385CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(cc34)C(F)(F)C(F)(F)F
ACDLabs 12.01c14c(c(ncn1)N2CCN(CC2)C=3SC(C)(C)CN=3)cc(C(C(F)(F)F)(F)F)s4
FormulaC17 H18 F5 N5 S2
Name4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(pentafluoroethyl)thieno[2,3-d]pyrimidine;
MI-273
ChEMBLCHEMBL3613790
DrugBank
ZINCZINC000221780974
PDB chain5ddf 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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PDB5ddf Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		S155 S178 E179 D180 H181 Y276 M278 N282 Y319 M322 Y323 Q586
Binding residue
(residue number reindexed from 1)		S134 S157 E158 D159 H160 Y255 M257 N261 Y298 M301 Y302 Q464
Annotation score1
Binding affinityMOAD: ic50=674nM
PDBbind-CN: -logKd/Ki=6.17,IC50=674nM
BindingDB: IC50=674nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5ddf, PDBe:5ddf, PDBj:5ddf
PDBsum5ddf
PubMed26288158
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

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