Structure of PDB 7ty3 Chain A Binding Site BS05

Receptor Information
>7ty3 Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPSCVMDDFRDPQRWKECAKQGKMPCYFDLIEENVYLTERRMQCECTPLS
KDERAQGEIACGEDCLNRLLMIECSSRCPNGDYCSNRRFQRKQHADVEVI
LTEKKGWGLRAAKDLPSNTFVLEYCGEVLDHKEFKARVKEYARNKNIHYY
FMALKNDEIIDATQKGNCSRFMNHSCEPNCETQKWTVNGQLRVGFFTTKL
VPSGSELTFDYQFQRYGKEAQKCFCGSANCRGYLGGEN
Ligand information
Ligand IDKRF
InChIInChI=1S/C22H29FN4O2/c1-14-6-7-19(23)18-13-20(25-21(14)18)22(29)24-16-4-3-5-17(12-16)27-10-8-26(9-11-27)15(2)28/h6-7,13,16-17,25H,3-5,8-12H2,1-2H3,(H,24,29)/t16-,17-/m1/s1
InChIKeyPGNLXEBQMQHFNK-IAGOWNOFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c2c1[nH]c(c2)C(=O)NC3CCCC(C3)N4CCN(CC4)C(=O)C)F
CACTVS 3.385CC(=O)N1CCN(CC1)[CH]2CCC[CH](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3
CACTVS 3.385CC(=O)N1CCN(CC1)[C@@H]2CCC[C@H](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3
OpenEye OEToolkits 2.0.7Cc1ccc(c2c1[nH]c(c2)C(=O)N[C@@H]3CCC[C@H](C3)N4CCN(CC4)C(=O)C)F
ACDLabs 12.01Fc1ccc(C)c2[NH]c(cc12)C(=O)NC1CC(CCC1)N1CCN(CC1)C(C)=O
FormulaC22 H29 F N4 O2
NameN-[(1R,3R)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide
ChEMBLCHEMBL5169569
DrugBank
ZINC
PDB chain7ty3 Chain A Residue 1805 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ty3 Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y1579 Y1604 F1606 F1664 Y1666 F1668 Y1671
Binding residue
(residue number reindexed from 1)		Y124 Y149 F151 F209 Y211 F213 Y216
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.-
2.1.1.359: [histone H3]-lysine(36) N-trimethyltransferase.
Gene Ontology
Molecular Function
GO:0016279 protein-lysine N-methyltransferase activity
GO:0042054 histone methyltransferase activity
GO:0046975 histone H3K36 methyltransferase activity
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7ty3, PDBe:7ty3, PDBj:7ty3
PDBsum7ty3
PubMed35859865
UniProtQ9BYW2|SETD2_HUMAN Histone-lysine N-methyltransferase SETD2 (Gene Name=SETD2)

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