Structure of PDB 4gq4 Chain A Binding Site BS01

Receptor Information
>4gq4 Chain A (length=468) 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
NSSAIKLQLTAQSQVQMK
Ligand information
Ligand ID0RT
InChIInChI=1S/C17H20F3N5S2/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13/h7,10H,3-6,8-9H2,1-2H3
InChIKeySFDROHXKTATJBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F)C
CACTVS 3.370CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
ACDLabs 12.01FC(F)(F)Cc1sc2ncnc(c2c1)N4CCN(C3=NCC(S3)(C)C)CC4
FormulaC17 H20 F3 N5 S2
Name4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
ChEMBLCHEMBL3586090
DrugBank
ZINCZINC000095836985
PDB chain4gq4 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4gq4 Structural insights into inhibition of the bivalent menin-MLL interaction by small molecules in leukemia.
Resolution1.27 Å
Binding residue
(original residue number in PDB)		S155 L177 S178 H181 F238 C241 Y276 M278 N282 Y319 Y323
Binding residue
(residue number reindexed from 1)		S134 L156 S157 H160 F217 C220 Y255 M257 N261 Y298 Y302
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.66,Kd=22nM
BindingDB: IC50=190nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4gq4, PDBe:4gq4, PDBj:4gq4
PDBsum4gq4
PubMed22936661
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

[Back to BioLiP]