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Receptor Information

>7lzf Chain A (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GPSCVMDDFRDPQRWKECAKQGKMPCYFDLIEENVYLTERKRMQCECTPL
SKDERAQGEIACGEDCLNRLLMIECSSRCPNGDYCSNRRFQRKQHADVEV
ILTEKKGWGLRAAKDLPSNTFVLEYCGEVLDHKEFKARVKEYARNKNIHY
YFMALKNDEIIDATQKGNCSRFMNHSCEPNCETQKWTVNGQLRVGFFTTK
LVPSGSELTFDYQFQRYGKEAQKCFCGSANCRGYLGGEN

Ligand ID

YHV

InChI

InChI=1S/C22H31FN4O3S/c1-14-7-8-19(23)18-12-20(25-21(14)18)22(28)24-15-5-4-6-16(11-15)27-10-9-17(13-27)26(2)31(3,29)30/h7-8,12,15-17,25H,4-6,9-11,13H2,1-3H3,(H,24,28)/t15-,16+,17+/m1/s1

InChIKey

ZLVKIBLQXFILMA-IKGGRYGDSA-N

SMILES

Software	SMILES
ACDLabs 12.01	Fc1ccc(C)c2[NH]c(cc12)C(=O)NC1CCCC(C1)N1CCC(C1)N(C)S(C)(=O)=O
CACTVS 3.385	CN([CH]1CCN(C1)[CH]2CCC[CH](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(c2c1[nH]c(c2)C(=O)NC3CCCC(C3)N4CCC(C4)N(C)S(=O)(=O)C)F
CACTVS 3.385	CN([C@H]1CCN(C1)[C@H]2CCC[C@H](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(c2c1[nH]c(c2)C(=O)N[C@@H]3CCC[C@@H](C3)N4CC[C@@H](C4)N(C)S(=O)(=O)C)F

Formula

C22 H31 F N4 O3 S

Name

4-fluoro-N-[(1R,3S)-3-{(3S)-3-[(methanesulfonyl)(methyl)amino]pyrrolidin-1-yl}cyclohexyl]-7-methyl-1H-indole-2-carboxamide

PDB chain

7lzf 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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Structure summary

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PDB	7lzf Discovery of a First-in-Class Inhibitor of the Histone Methyltransferase SETD2 Suitable for Preclinical Studies.
Resolution	2.47 Å
Binding residue (original residue number in PDB)	Y1579 Y1604 F1606 H1629 F1664 Y1666 Y1671 G1672 E1674
Binding residue (residue number reindexed from 1)	Y125 Y150 F152 H175 F210 Y212 Y217 G218 E220
Annotation score	1

Enzyme Commision number

2.1.1.-
2.1.1.359: [histone H3]-lysine(36) N-trimethyltransferase.

	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

PDB	RCSB:7lzf, PDBe:7lzf, PDBj:7lzf
PDBsum	7lzf
PubMed	34671445
UniProt	Q9BYW2\|SETD2_HUMAN Histone-lysine N-methyltransferase SETD2 (Gene Name=SETD2)

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Structure of PDB 7lzf Chain A Binding Site BS05