Structure of PDB 4gq3 Chain A Binding Site BS01

Receptor Information
>4gq3 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
VGWATFLVQSLGRFEGQVRQKVRIVSPVLTFQSEKMKGMKELLVATKINS
SAIKLQLTAQSQVQMK
Ligand information
Ligand ID0RO
InChIInChI=1S/C18H25N5S2/c1-4-5-13-10-14-15(20-12-21-16(14)24-13)22-6-8-23(9-7-22)17-19-11-18(2,3)25-17/h10,12H,4-9,11H2,1-3H3
InChIKeySRQYLNYQAPCPIR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCc1sc2ncnc(N3CCN(CC3)C4=NCC(C)(C)S4)c2c1
ACDLabs 12.01N1=C(SC(C)(C)C1)N4CCN(c3ncnc2sc(cc23)CCC)CC4
OpenEye OEToolkits 1.7.6CCCc1cc2c(ncnc2s1)N3CCN(CC3)C4=NCC(S4)(C)C
FormulaC18 H25 N5 S2
Name4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine
ChEMBLCHEMBL3586089
DrugBank
ZINCZINC000091302201
PDB chain4gq3 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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PDB4gq3 Structural insights into inhibition of the bivalent menin-MLL interaction by small molecules in leukemia.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		L177 S178 H181 C241 Y276 M278 Y319 M322 Y323
Binding residue
(residue number reindexed from 1)		L156 S157 H160 C220 Y255 M257 Y298 M301 Y302
Annotation score1
Binding affinityBindingDB: Kd=158nM,IC50=446nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4gq3, PDBe:4gq3, PDBj:4gq3
PDBsum4gq3
PubMed22936661
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

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