Structure of PDB 6b3w Chain A Binding Site BS08 |
| >6b3w Chain A (length=463) Species: 28377 (Anolis carolinensis)
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EKGPICWRKRVKSEYMRLRQLKRFRRADEVKSMFNSNRQKIQERTEILNQ
EWKQRRIQPVHIMRECSVTSDLDFPKQVIPLKTLNAVASVPIMYSWSPLQ
QNFMVEDINDEIFVELVNALGQLDRRDEKPSDKIFEAISSMFPDKGTAEE
LKEKYKETPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFHATP
NTYKRWSGAEASMFRVLIGTYYDNFCAIARLIGTKTCRQVYEFRVKVYNY
QPCDHPRQPCDNSCPCVIAQNFCEKFCQCSSECQNRFPGCRCKAQCNTKQ
CPCYLAVRECDPDLCLTCGAADHWDSKNVSCKNCSIQRGSKKHLLLAPSD
VAGWGIFIKDPVQKNEFISEYCGEIISQDEADRRGKVYDKYMCSFLFNLN
NDFVVDATRKGNKIRFANHSVNPNCYAKVMMVNGDHRIGIFAKRAIQTGE
ELFFDYRYSQADA |
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| Ligand ID | CJG |
| InChI | InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28) |
| InChIKey | PDKDOPJQPKXNCT-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CC1=CC(=C(CN2CCc3c(Cl)cc(c(Cl)c3C2=O)c4c(C)onc4C)C(=O)N1)C | | OpenEye OEToolkits 2.0.6 | Cc1c(c(on1)C)c2cc(c3c(c2Cl)C(=O)N(CC3)CC4=C(C=C(NC4=O)C)C)Cl | | ACDLabs 12.01 | c1(cc(c(c2c1CCN(C2=O)CC3=C(C=C(C)NC3=O)C)Cl)c4c(noc4C)C)Cl |
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| Formula | C22 H21 Cl2 N3 O3 |
| Name | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one |
| ChEMBL | CHEMBL3911017 |
| DrugBank | |
| ZINC | ZINC000217956943
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| PDB chain | 6b3w Chain A Residue 708
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| PDB | 6b3w 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). |
| Resolution | 3.05 Å |
Binding residue
(original residue number in PDB) | I109 Y111 G520 W521 Y555 Y558 C560 F562 T575 R582 F583 A584 N585 |
Binding residue
(residue number reindexed from 1) | I92 Y94 G353 W354 Y388 Y391 C393 F395 T408 R415 F416 A417 N418 |
| Annotation score | 1  |
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| Enzyme Commision number |
2.1.1.356: [histone H3]-lysine(27) N-trimethyltransferase. |
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