Structure of PDB 4og5 Chain A Binding Site BS01

Receptor Information
>4og5 Chain A (length=469) 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
VGWATFLVQSLGRFEGQVRQKVRIVSVPAPVLTFQSEKMKGMKELLVATK
INSSAIKLQLTAQSQVQMK
Ligand information
Ligand ID2S7
InChIInChI=1S/C26H33N3O2/c27-20-21-9-11-24(12-10-21)31-19-5-16-29-17-13-23(14-18-29)26(30,22-6-1-2-7-22)25-8-3-4-15-28-25/h3-4,8-12,15,22-23,30H,1-2,5-7,13-14,16-19H2/t26-/m0/s1
InChIKeyCXFJNJZPBYIKCK-SANMLTNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
ACDLabs 12.01N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ncccc2)C3CCCC3)cc4
CACTVS 3.385O[C@@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4
CACTVS 3.385O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4
OpenEye OEToolkits 1.7.6c1ccnc(c1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
FormulaC26 H33 N3 O2
Name4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile
ChEMBLCHEMBL3126201
DrugBank
ZINCZINC000098208256
PDB chain4og5 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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PDB4og5 High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		S155 S178 H181 F238 C241 A242 Y319 M322 Y323 E363
Binding residue
(residue number reindexed from 1)		S134 S157 H160 F217 C220 A221 Y298 M301 Y302 E342
Annotation score1
Binding affinityMOAD: ic50=302nM
PDBbind-CN: -logKd/Ki=6.52,IC50=302nM
BindingDB: IC50=195nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4og5, PDBe:4og5, PDBj:4og5
PDBsum4og5
PubMed24472025
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

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