Structure of PDB 7lzd Chain A Binding Site BS05

Receptor Information
>7lzd Chain A (length=237) 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
VPSGSELTFDYQFQRYGKEAQKCFCGSANCRGYLGGE
Ligand information
Ligand IDYHY
InChIInChI=1S/C23H27FN4O/c1-15-7-8-20(24)19-14-21(26-22(15)19)23(29)25-16-5-4-6-18(13-16)28-11-9-17(10-12-28)27(2)3/h4-8,13-14,17,26H,9-12H2,1-3H3,(H,25,29)
InChIKeyGBIAQCRLFDZGOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c2c1[nH]c(c2)C(=O)Nc3cccc(c3)N4CCC(CC4)N(C)C)F
ACDLabs 12.01Fc1ccc(C)c2[NH]c(cc12)C(=O)Nc1cc(ccc1)N1CCC(CC1)N(C)C
CACTVS 3.385CN(C)C1CCN(CC1)c2cccc(NC(=O)c3[nH]c4c(C)ccc(F)c4c3)c2
FormulaC23 H27 F N4 O
NameN-{3-[4-(dimethylamino)piperidin-1-yl]phenyl}-4-fluoro-7-methyl-1H-indole-2-carboxamide
ChEMBLCHEMBL5076615
DrugBank
ZINC
PDB chain7lzd Chain A Residue 1805 [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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PDB7lzd Discovery of a First-in-Class Inhibitor of the Histone Methyltransferase SETD2 Suitable for Preclinical Studies.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y1579 Y1604 F1606 F1664 Y1666 K1673 E1674
Binding residue
(residue number reindexed from 1)		Y124 Y149 F151 F209 Y211 K218 E219
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:7lzd, PDBe:7lzd, PDBj:7lzd
PDBsum7lzd
PubMed34671445
UniProtQ9BYW2|SETD2_HUMAN Histone-lysine N-methyltransferase SETD2 (Gene Name=SETD2)

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