Structure of PDB 4og3 Chain A Binding Site BS01

Receptor Information
>4og3 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
VGWATFLVQSLGRFEGQVRQKVRIVSVPPVLTFQSEKMKGMKELLVATKI
NSSAIKLQLTAQSQVQ
Ligand information
Ligand ID2S6
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-/m1/s1
InChIKeyQBITUTDDFZQXDO-HHHXNRCGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4
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
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
FormulaC27 H34 N2 O2
Name4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
ChEMBLCHEMBL3126187
DrugBank
ZINCZINC000098208255
PDB chain4og3 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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PDB4og3 High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		S178 H181 F238 A242 M278 Y319 M322 Y323 W341 E363
Binding residue
(residue number reindexed from 1)		S157 H160 F217 A221 M257 Y298 M301 Y302 W320 E342
Annotation score1
Binding affinityMOAD: Kd=285nM
PDBbind-CN: -logKd/Ki=6.55,Kd=285nM
BindingDB: IC50=390nM,Kd=285nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4og3, PDBe:4og3, PDBj:4og3
PDBsum4og3
PubMed24472025
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

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