Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T68777 | Target Info | |||
| Target Name | Lysine N-methyltransferase 3B (NSD1) | ||||
| Synonyms | Nuclear receptor-binding SET domain-containing protein 1; NR-binding SET domain-containing protein; NR-binding SET domain containing protein; KMT3B; Hypothetical protein FLJ22263 similar to nuclear receptor-binding SET-domain protein 1; Histone-lysine N-methyltransferase, H3 lysine-36 and H4 lysine-20 specific; H4-K20-HMTase; H3-K36-HMTase; Androgen receptor-associated protein of 267 kDa; Androgen receptor-associated coregulator 267; Androgen receptor coactivator 267 kDa protein; Androgen receptor associated coregulator 267; ARA267 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | NSD1 | ||||
| Biochemical Class | Methyltransferase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Ademetionine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Histone-Lysine N-methyltransferase NSD1 SET domain in Complex with S-adenosyl-L-methionine | PDB:3OOI | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [1] |
| PDB Sequence |
SKELRQLQED
9 RKNDKKPPPY19 KHIKVNRPIG29 RVQIFTADLS39 EIPRCNCKAT49 DENPCGIDSE 59 CINRMLLYEC69 HPTVCPAGGR79 CQNQCFSKRQ89 YPEVEIFRTL99 QRGWGLRTKT 109 DIKKGEFVNE119 YVGELIDEEE129 CRARIRYAQE139 HDITNFYMLT149 LDKDRIIDAG 159 PKGNYARFMN169 HCCQPNCETQ179 KWSVNGDTRV189 GLFALSDIKA199 GTELTFNYNL 209 ECLGNGKTVC219 KCGAPNCSGF229 LG
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GLN100
4.737
ARG101
2.720
GLY102
3.716
TRP103
2.802
TYR120
4.174
THR143
2.923
ASN144
3.294
PHE145
3.020
TYR146
2.706
ARG166
3.252
PHE167
3.788
MET168
3.773
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-Azanyl-6-sulfanyl-1,3-benzothiazol-4-ol | Ligand Info | |||||
| Structure Description | NSD1 SET domain in complex with BT3 and SAM | PDB:6KQQ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
NDKKPPPYKH
1872 IKVNRPIGRV1882 QIFTADLSEI1892 PRCNCKATDE1902 NPCGIDSECI1912 NRMLLYECHP 1922 TVCPAGGRCQ1932 NQCFSKRQYP1942 EVEIFRTLQR1952 GWGLRTKTDI1962 KKGEFVNEYV 1972 GELIDEEECR1982 ARIRYAQEHD1992 ITNFYMLTLD2002 KDRIIDAGPK2012 GNYARFMNHC 2022 CQPNCETQKW2032 SVNGDTRVGL2042 FALSDIKAGT2052 ELTFNYNLEC2062 LGNGKTVCKC 2072 GAPNCSGFLG2082 VRP
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| Ligand Name: 2-Azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol | Ligand Info | |||||
| Structure Description | NSD1 SET domain in complex with BT3 and SAM | PDB:6KQQ | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
NDKKPPPYKH
1872 IKVNRPIGRV1882 QIFTADLSEI1892 PRCNCKATDE1902 NPCGIDSECI1912 NRMLLYECHP 1922 TVCPAGGRCQ1932 NQCFSKRQYP1942 EVEIFRTLQR1952 GWGLRTKTDI1962 KKGEFVNEYV 1972 GELIDEEECR1982 ARIRYAQEHD1992 ITNFYMLTLD2002 KDRIIDAGPK2012 GNYARFMNHC 2022 CQPNCETQKW2032 SVNGDTRVGL2042 FALSDIKAGT2052 ELTFNYNLEC2062 LGNGKTVCKC 2072 GAPNCSGFLG2082 VRP
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DW9 or .DW92 or .DW93 or :3DW9;style chemicals stick;color identity;select .A:1863 or .A:1864 or .A:1865 or .A:1866 or .A:1867 or .A:1871 or .A:1872 or .A:1946 or .A:2009 or .A:2010 or .A:2011 or .A:2012 or .A:2013 or .A:2014 or .A:2015 or .A:2017 or .A:2018; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The structure of NSD1 reveals an autoregulatory mechanism underlying histone H3K36 methylation. J Biol Chem. 2011 Mar 11;286(10):8361-8368. | ||||
| REF 2 | Covalent inhibition of NSD1 histone methyltransferase. Nat Chem Biol. 2020 Dec;16(12):1403-1410. | ||||
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