Structure of PDB 5db0 Chain A Binding Site BS02

Receptor Information
>5db0 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 ID6E6
InChIInChI=1S/C26H27F3N6O2S/c27-26(28,29)10-21-9-22-24(31-15-32-25(22)38-21)33-18-3-5-34(6-4-18)12-16-1-2-23-17(7-16)8-19(11-30)35(23)13-20(37)14-36/h1-2,7-9,15,18,20,36-37H,3-6,10,12-14H2,(H,31,32,33)/t20-/m1/s1
InChIKeyKCTFIWDZXROTJT-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H](O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N
OpenEye OEToolkits 2.0.4c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(CO)O)C#N
ACDLabs 12.01c45c(c(NC1CCN(CC1)Cc2cc3c(cc2)n(c(c3)C#N)CC(O)CO)ncn4)cc(CC(F)(F)F)s5
OpenEye OEToolkits 2.0.4c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2C[C@H](CO)O)C#N
CACTVS 3.385OC[CH](O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N
FormulaC26 H27 F3 N6 O2 S
Name1-[(2R)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
ChEMBLCHEMBL3780415
DrugBank
ZINCZINC000221785437
PDB chain5db0 Chain A Residue 612 [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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PDB5db0 Property Focused Structure-Based Optimization of Small Molecule Inhibitors of the Protein-Protein Interaction between Menin and Mixed Lineage Leukemia (MLL).
Resolution1.5 Å
Binding residue
(original residue number in PDB)		S155 L177 S178 H181 F238 Y276 M278 Y319 M322 Y323 W341 E363 E366
Binding residue
(residue number reindexed from 1)		S134 L156 S157 H160 F217 Y255 M257 Y298 M301 Y302 W320 E342 E345
Annotation score1
Binding affinityMOAD: ic50=42nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:5db0, PDBe:5db0, PDBj:5db0
PDBsum5db0
PubMed26744767
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

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