Structure of PDB 7o9z Chain A Binding Site BS01

Receptor Information
>7o9z Chain A (length=462) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMGLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLA
VNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVK
KVSDVIWNSLSSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGL
RDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSW
LYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDL
GHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYP
YMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVAND
VIPNLLKEAASLLEAGGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHV
GWATFLVQSLGRFEGQVRQKVRIVSGTGPVLTFQSEKMKGMKELLVATKI
NSSAIKLQLTAQ
Ligand information
Ligand IDV6N
InChIInChI=1S/C17H19N5O2/c18-11-15(9-13-1-2-14-12-20-21-16(14)10-13)17(23)19-3-4-22-5-7-24-8-6-22/h1-2,9-10,12H,3-8H2,(H,19,23)(H,20,21)/b15-9+
InChIKeyDCPLXQDYVXXNNX-OQLLNIDSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c[nH]nc2cc1C=C(C#N)C(=O)NCCN3CCOCC3
OpenEye OEToolkits 2.0.7c1cc2c[nH]nc2cc1/C=C(\C#N)/C(=O)NCCN3CCOCC3
CACTVS 3.385O=C(NCCN1CCOCC1)C(=Cc2ccc3c[nH]nc3c2)C#N
CACTVS 3.385O=C(NCCN1CCOCC1)C(=C/c2ccc3c[nH]nc3c2)/C#N
FormulaC17 H19 N5 O2
Name(~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain7o9z 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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PDB7o9z Crystal structure of Human Menin in complex with BD-08
Resolution1.979 Å
Binding residue
(original residue number in PDB)		S178 E179 H181 Y319 M322 Y323 E363
Binding residue
(residue number reindexed from 1)		S158 E159 H161 Y299 M302 Y303 E343
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:7o9z, PDBe:7o9z, PDBj:7o9z
PDBsum7o9z
PubMed
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

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