Structure of PDB 4og4 Chain A Binding Site BS01

Receptor Information
>4og4 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 ID2VK
InChIInChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2/t27-/m0/s1
InChIKeyQBITUTDDFZQXDO-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
ACDLabs 12.01N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ccccc2)C3CCCC3)cc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
CACTVS 3.385O[C@@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4
CACTVS 3.385O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4
FormulaC27 H34 N2 O2
Name4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
ChEMBLCHEMBL3124953
DrugBank
ZINCZINC000098208318
PDB chain4og4 Chain A Residue 602 [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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PDB4og4 High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		F238 A242 M278 Y319 M322 Y323 E363
Binding residue
(residue number reindexed from 1)		F217 A221 M257 Y298 M301 Y302 E342
Annotation score1
Binding affinityMOAD: Kd=952nM
PDBbind-CN: -logKd/Ki=6.02,Kd=952nM
BindingDB: IC50=529nM,Kd=952nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4og4, PDBe:4og4, PDBj:4og4
PDBsum4og4
PubMed24472025
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

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