Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Ademetionine | Ligand Info | |||
| Canonical SMILES | C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O | ||||
| InChI | 1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1 | ||||
| InChIKey | MEFKEPWMEQBLKI-AIRLBKTGSA-N | ||||
| PubChem Compound ID | 34755 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3OOI Crystal Structure of Human Histone-Lysine N-methyltransferase NSD1 SET domain in Complex with S-adenosyl-L-methionine | ||||||
| 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
|
|||||
| PDB ID: 6KQQ NSD1 SET domain in complex with BT3 and SAM | ||||||
| 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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|
|
GLN1951
4.954
ARG1952
2.823
GLY1953
3.772
TRP1954
2.782
TYR1971
4.537
THR1994
2.987
ASN1995
3.212
PHE1996
3.063
TYR1997
2.742
ARG2017
3.252
PHE2018
3.803
|
|||||
| PDB ID: 6KQP NSD1 SET domain in complex with SAM | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
DKKPPPYKHI
1873 KVNRPIGRVQ1883 IFTADLSEIP1893 RCNCKATDEN1903 PCGIDSECIN1913 RMLLYECHPT 1923 VCPAGGRCQN1933 QCFSKRQYPE1943 VEIFRTLQRG1953 WGLRTKTDIK1963 KGEFVNEYVG 1973 ELIDEEECRA1983 RIRYAQEHDI1993 TNFYMLTLDK2003 DRIIDAGPKG2013 NYARFMNHCC 2023 QPNCETQKWS2033 VNGDTRVGLF2043 ALSDIKAGTE2053 LTFNYNLECL2063 GNGKTVCKCG 2073 APNCSGFLGV2083
|
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|
|
GLN1951
4.797
ARG1952
2.682
GLY1953
3.903
TRP1954
2.704
GLY1955
4.956
TYR1971
4.361
THR1994
2.712
ASN1995
3.143
PHE1996
3.093
TYR1997
2.867
ARG2017
3.072
PHE2018
3.749
|
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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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