Brand  (β version)

PDB ID: 4W2R

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Ligands
Code Name Style Show Link
ZN Zinc ion PoSSuM
CJD 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2h)-one PoSSuM
Non-standard Residues
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Glycosylation
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Structure summary

Code : 4W2R   PDBj   RCSB PDB   PDBe
Header : Transferase/Transferase Inhibitor
Title : Structure of Hs/AcPRC2 in complex with 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
Release Data : 2017-12-27
Compound :
mol_id molecule chains
1 Enhancer of zeste 2 polycomb repressive complex 2 subunit A,B
fragment: UNP residues 4-332, 420-478, 502-737
mol_id molecule chains synonym
2 Polycomb protein EED E,F hEED,Embryonic ectoderm development protein,WD protein associating with integrin cytoplasmic tails 1,WAIT-1
fragment: UNP residues 81-441
mol_id molecule chains synonym
3 Polycomb protein SUZ12 S,T Chromatin precipitated E2F target 9 protein,ChET 9 protein,Joined to JAZF1 protein,Suppressor of zeste 12 protein homolog
Source :
mol_id organism_scientific organism_common expression_system
1 Anolis carolinensis  (taxid:28377) Green anole Spodoptera frugiperda  (taxid:7108)
gene: EZH2
mol_id organism_scientific organism_common expression_system
2 Homo sapiens  (taxid:9606) Human Spodoptera frugiperda  (taxid:7108)
gene: EED
mol_id organism_scientific organism_common expression_system
3 Homo sapiens  (taxid:9606) Human Spodoptera frugiperda  (taxid:7108)
gene: SUZ12, CHET9, JJAZ1, KIAA0160
Authors : Gajiwala, K.S., Brooun, A., Liu, W., Deng, Y., Stewart, A.E.
Keywords : LYSINE METHYLTRANSFERASE, Transferase-Transferase Inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 2.8100 Å )
Citation :

Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).

Kung, P.P.,Bingham, P.,Brooun, A.  et al.
(2018)  J. Med. Chem.  61 : 650 - 665

PubMed: 29211475
DOI: 10.1021/acs.jmedchem.7b01375

Reaction

Chain : A, B
UniProt : G1KPH4 (G1KPH4_ANOCA)
Reaction: EC: Evidence:
Physiological Direction:
L-lysyl(27)-[histone H3] + 3 S-adenosyl-L-methionine = 3 H(+) + N(6),N(6),N(6)-trimethyl-L-lysyl(27)-[histone H3] + 3 S-adenosyl-L- homocysteine 2.1.1.356 ARBA:ARBA00000090
-
Chain : E, F
UniProt : O75530 (EED_HUMAN)
Reaction : -
Chain : S, T
UniProt : Q15022 (SUZ12_HUMAN)
Reaction : -