Structure of PDB 8ig0 Chain B Binding Site BS01

Receptor Information
>8ig0 Chain B (length=490) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVN
RVIPTNVPELTFQPSPAPDPPGGLTYFPVADLSIIAALYARFTAQIRGAV
DLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTK
LDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGK
GNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHT
DSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTL
YHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDY
NYCREDEEIYKEFFEVANDVIPNLLKEAASLLEASALQDPECFAHLLRFY
DGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRIVSGTVAGTAR
GPEGPVLTFQSEKMKGMKELLVATKINSSAIKLQLTAQSQ
Ligand information
Ligand ID7IX
InChIInChI=1S/C27H29F3N6O3S/c1-36(24-19-10-18(12-27(28,29)30)40-26(19)33-14-32-24)21-8-17(9-22(21)37)31-13-15-4-6-16(7-5-15)20-11-23(38-2)25(39-3)35-34-20/h4-7,10-11,14,17,21-22,31,37H,8-9,12-13H2,1-3H3/t17-,21+,22-/m1/s1
InChIKeyFFHYBSANKGPTCW-VOQZNFBZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1c2cc(sc2ncn1)CC(F)(F)F)C3CC(CC3O)NCc4ccc(cc4)c5cc(c(nn5)OC)OC
CACTVS 3.385COc1cc(nnc1OC)c2ccc(CN[C@H]3C[C@@H](O)[C@H](C3)N(C)c4ncnc5sc(CC(F)(F)F)cc45)cc2
CACTVS 3.385COc1cc(nnc1OC)c2ccc(CN[CH]3C[CH](O)[CH](C3)N(C)c4ncnc5sc(CC(F)(F)F)cc45)cc2
OpenEye OEToolkits 2.0.7CN(c1c2cc(sc2ncn1)CC(F)(F)F)[C@H]3C[C@H](C[C@H]3O)NCc4ccc(cc4)c5cc(c(nn5)OC)OC
FormulaC27 H29 F3 N6 O3 S
Name(1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
ChEMBLCHEMBL5314517
DrugBank
ZINC
PDB chain8ig0 Chain B Residue 700 [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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PDB8ig0 A novel Menin-MLL1 inhibitor, DS-1594a, prevents the progression of acute leukemia with rearranged MLL1 or mutated NPM1.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S155 E179 D180 H181 A182 C241 Y276 M278 Y319 Y323 G326 C329 W341 E363 E366 V371
Binding residue
(residue number reindexed from 1)		S154 E178 D179 H180 A181 C240 Y275 M277 Y318 Y322 G325 C328 W340 E362 E365 V370
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000400 four-way junction DNA binding
GO:0000403 Y-form DNA binding
GO:0000976 transcription cis-regulatory region binding
GO:0003677 DNA binding
GO:0003682 chromatin binding
GO:0003690 double-stranded DNA binding
GO:0005515 protein binding
GO:0030674 protein-macromolecule adaptor activity
GO:0051219 phosphoprotein binding
GO:0070412 R-SMAD binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0000165 MAPK cascade
GO:0001933 negative regulation of protein phosphorylation
GO:0002076 osteoblast development
GO:0006281 DNA repair
GO:0006325 chromatin organization
GO:0006357 regulation of transcription by RNA polymerase II
GO:0006974 DNA damage response
GO:0008285 negative regulation of cell population proliferation
GO:0009411 response to UV
GO:0010332 response to gamma radiation
GO:0030511 positive regulation of transforming growth factor beta receptor signaling pathway
GO:0043433 negative regulation of DNA-binding transcription factor activity
GO:0045064 T-helper 2 cell differentiation
GO:0045668 negative regulation of osteoblast differentiation
GO:0045736 negative regulation of cyclin-dependent protein serine/threonine kinase activity
GO:0045786 negative regulation of cell cycle
GO:0045815 transcription initiation-coupled chromatin remodeling
GO:0045892 negative regulation of DNA-templated transcription
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0046329 negative regulation of JNK cascade
Cellular Component
GO:0000781 chromosome, telomeric region
GO:0000785 chromatin
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005788 endoplasmic reticulum lumen
GO:0005829 cytosol
GO:0016363 nuclear matrix
GO:0017053 transcription repressor complex
GO:0032154 cleavage furrow
GO:0032991 protein-containing complex
GO:0035097 histone methyltransferase complex
GO:0044665 MLL1/2 complex
GO:0071339 MLL1 complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ig0, PDBe:8ig0, PDBj:8ig0
PDBsum8ig0
PubMed36841758
UniProtO00255|MEN1_HUMAN Menin (Gene Name=MEN1)

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