Structure of PDB 8e90 Chain B Binding Site BS01

Receptor Information
>8e90 Chain B (length=462) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLKTAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVN
RSPAPDPPGGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSS
RELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGA
CQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAG
VAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLL
WLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYR
DEHIYPYIYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEF
FEVANDVIPNLLKEAASLLEAGEGSALQDPECFAHLLRFYDGICKWEEGS
PTPVLHVGWATFLVQSLGRFEGQVRQKVRITFQSEKMKGMKELLVATKIN
SSAIKLQLTAQS
Ligand information
Ligand IDOQ4
InChIInChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3/t24-,26-
InChIKeyFRVSRBKUQZKTOW-YOCNBXQISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C[CH]5CC[CH](CC5)N[S](=O)(=O)CC)C3
CACTVS 3.385CCN(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C[C@H]5CC[C@@H](CC5)N[S](=O)(=O)CC)C3
OpenEye OEToolkits 2.0.7CCN(C(C)C)C(=O)c1cc(ccc1Oc2cncnc2N3CC4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)CC)F
ACDLabs 12.01CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC2)CC2CCC(NS(=O)(=O)CC)CC2)C1
FormulaC32 H47 F N6 O4 S
Name2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide
ChEMBLCHEMBL4650827
DrugBankDB18515
ZINC
PDB chain8e90 Chain B 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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PDB8e90 MEN1 mutations mediate clinical resistance to menin inhibition.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S155 S178 E179 H181 A182 F238 C241 A242 Y276 M278 Y319 I322 Y323 G326 W341
Binding residue
(residue number reindexed from 1)		S141 S164 E165 H167 A168 F224 C227 A228 Y262 M264 Y305 I308 Y309 G312 W327
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:8e90, PDBe:8e90, PDBj:8e90
PDBsum8e90
PubMed36922589
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

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