Structure of PDB 7lzb Chain A Binding Site BS05

Receptor Information
>7lzb Chain A (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPSCVMDDFRDPQRWKECAKQGKMPCYFDLIEENVYLTERMQCECTPLSK
DERAQGEIACGEDCLNRLLMIECSSRCPNGDYCSNRRFQRKQHADVEVIL
TEKKGWGLRAAKDLPSNTFVLEYCGEVLDHKEFKARVKEYARNKNIHYYF
MALKNDEIIDATQKGNCSRFMNHSCEPNCETQKWTVNGQLRVGFFTTKLV
PSGSELTFDYQFQRYGKEAQKCFCGSANCRGYLGG
Ligand information
Ligand IDYJ1
InChIInChI=1S/C19H26N4O2/c1-12-3-2-4-13-11-16(23-18(12)13)19(25)22-15-7-5-14(6-8-15)21-17(24)9-10-20/h2-4,11,14-15,23H,5-10,20H2,1H3,(H,21,24)(H,22,25)/t14-,15-
InChIKeyAEUGFQSECICIPH-SHTZXODSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc2cc([nH]c12)C(=O)N[C@H]3CC[C@@H](CC3)NC(=O)CCN
OpenEye OEToolkits 2.0.7Cc1cccc2c1[nH]c(c2)C(=O)NC3CCC(CC3)NC(=O)CCN
ACDLabs 12.01NCCC(=O)NC1CCC(CC1)NC(=O)c1cc2cccc(C)c2[NH]1
CACTVS 3.385Cc1cccc2cc([nH]c12)C(=O)N[CH]3CC[CH](CC3)NC(=O)CCN
FormulaC19 H26 N4 O2
NameN-[(1r,4r)-4-(beta-alanylamino)cyclohexyl]-7-methyl-1H-indole-2-carboxamide
ChEMBLCHEMBL5074285
DrugBank
ZINC
PDB chain7lzb 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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PDB7lzb Discovery of a First-in-Class Inhibitor of the Histone Methyltransferase SETD2 Suitable for Preclinical Studies.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		Y1579 Y1604 F1606 F1664 Y1666 Y1671
Binding residue
(residue number reindexed from 1)		Y123 Y148 F150 F208 Y210 Y215
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:7lzb, PDBe:7lzb, PDBj:7lzb
PDBsum7lzb
PubMed34671445
UniProtQ9BYW2|SETD2_HUMAN Histone-lysine N-methyltransferase SETD2 (Gene Name=SETD2)

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