Structure of PDB 4fmu Chain A Binding Site BS04

Receptor Information
>4fmu 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]
LVGPSCVMDDFRDPQRWKECAKQGKMPCYFDLIEENVYLTMQCECTPLSK
DERAQGEIACGEDCLNRLLMIECSSRCPNGDYCSNRRFQRKQHADVEVIL
TEKKGWGLRAAKDLPSNTFVLEYCGEVLDHKEFKARVKEYARNKNIHYYF
MALKNDEIIDATQKGNCSRFMNHSCEPNCETQKWTVNGQLRVGFFTTKLV
PSGSELTFDYQFQRYGKEAQKCFCGSANCRGYLGG
Ligand information
Ligand ID0UM
InChIInChI=1S/C18H29N7O5/c1-2-5-21-9(3-4-10(19)18(28)29)6-11-13(26)14(27)17(30-11)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21,26-27H,2-6,19H2,1H3,(H,28,29)(H2,20,22,23)/t9-,10-,11+,13+,14+,17+/m0/s1
InChIKeyZDIZXAAADLAUDS-GTAFEMJLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCN[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6CCCN[C@@H](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 1.7.6CCCNC(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.370CCCN[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C(N)CCC(NCCC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC18 H29 N7 O5
Name(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)hexanoic acid
ChEMBLCHEMBL3414624
DrugBank
ZINCZINC000095921230
PDB chain4fmu Chain A Residue 1804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fmu Sinefungin Derivatives as Inhibitors and Structure Probes of Protein Lysine Methyltransferase SETD2.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K1560 G1561 W1562 Y1579 H1603 Y1604 Y1605 R1625 F1626 M1627 N1628 H1629 F1664 Y1666 Q1676 C1678 F1679 L1689
Binding residue
(residue number reindexed from 1)		K104 G105 W106 Y123 H147 Y148 Y149 R169 F170 M171 N172 H173 F208 Y210 Q220 C222 F223 L233
Annotation score3
Binding affinityMOAD: Kd=360nM
PDBbind-CN: -logKd/Ki=6.44,Kd=360nM
BindingDB: IC50=800nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y1579 Y1666
Catalytic site (residue number reindexed from 1) Y123 Y210
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:4fmu, PDBe:4fmu, PDBj:4fmu
PDBsum4fmu
PubMed23043551
UniProtQ9BYW2|SETD2_HUMAN Histone-lysine N-methyltransferase SETD2 (Gene Name=SETD2)

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