Receptor
PDB id Resolution Class Description Source Keywords
4FMU 2.1 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF METHYLTRANSFERASE DOMAIN OF HUMAN SET D CONTAINING PROTEIN 2 COMPOUND: PR-SNF HOMO SAPIENS STRUCTURAL GENOMICS CONSORTIUM SGC METHYLTRANSFERASESET DCONTAINING PROTEIN 2 PR-SNF TRANSFERASE
Ref.: SINEFUNGIN DERIVATIVES AS INHIBITORS AND STRUCTURE PROTEIN LYSINE METHYLTRANSFERASE SETD2. J.AM.CHEM.SOC. V. 134 18004 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0UM A:1804;
Valid;
none;
ic50 = 8.2 uM
423.467 C18 H29 N7 O5 CCCN[...
UNX A:1805;
A:1806;
A:1807;
A:1808;
A:1809;
A:1810;
A:1811;
A:1812;
A:1813;
A:1814;
A:1815;
A:1816;
A:1817;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
n/a X *
ZN A:1801;
A:1802;
A:1803;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FMU 2.1 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF METHYLTRANSFERASE DOMAIN OF HUMAN SET D CONTAINING PROTEIN 2 COMPOUND: PR-SNF HOMO SAPIENS STRUCTURAL GENOMICS CONSORTIUM SGC METHYLTRANSFERASESET DCONTAINING PROTEIN 2 PR-SNF TRANSFERASE
Ref.: SINEFUNGIN DERIVATIVES AS INHIBITORS AND STRUCTURE PROTEIN LYSINE METHYLTRANSFERASE SETD2. J.AM.CHEM.SOC. V. 134 18004 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 4FMU ic50 = 8.2 uM 0UM C18 H29 N7 O5 CCCN[C@@H]....
2 4H12 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5JLE - SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 4FMU ic50 = 8.2 uM 0UM C18 H29 N7 O5 CCCN[C@@H]....
2 4H12 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5JLE - SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 4FMU ic50 = 8.2 uM 0UM C18 H29 N7 O5 CCCN[C@@H]....
2 4H12 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5JLE - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0UM; Similar ligands found: 207
No: Ligand ECFP6 Tc MDL keys Tc
1 0UM 1 1
2 SFG 0.689655 0.887324
3 S7M 0.587629 0.857143
4 SA8 0.585106 0.905405
5 EEM 0.583333 0.857143
6 SAI 0.5625 0.864865
7 SAH 0.5625 0.876712
8 K15 0.553398 0.945946
9 5X8 0.547368 0.849315
10 N37 0.539823 0.84
11 KH3 0.531532 0.959459
12 62X 0.528846 0.896104
13 3DH 0.52809 0.810811
14 6RE 0.527473 0.818182
15 RAB 0.518072 0.808219
16 XYA 0.518072 0.808219
17 ADN 0.518072 0.808219
18 5CD 0.517647 0.794521
19 J7C 0.516129 0.828947
20 GJV 0.510638 0.831169
21 A3S 0.510417 0.849315
22 SAM 0.51 0.857143
23 SSA 0.509804 0.673913
24 KB1 0.509259 0.844156
25 5N5 0.505882 0.833333
26 A4D 0.5 0.808219
27 EP4 0.5 0.813333
28 SMM 0.495146 0.825
29 DTA 0.494382 0.776316
30 M2T 0.494382 0.769231
31 HY8 0.491379 0.906667
32 DSZ 0.490566 0.673913
33 MTA 0.488889 0.810811
34 HZ2 0.486957 0.906667
35 SXZ 0.486239 0.881579
36 NVA LMS 0.485981 0.706522
37 A5A 0.485437 0.659341
38 VRT 0.485149 0.90411
39 5AS 0.484536 0.692308
40 GSU 0.477064 0.692308
41 LSS 0.476636 0.677419
42 54H 0.47619 0.645161
43 VMS 0.47619 0.645161
44 5AL 0.475728 0.753086
45 NEC 0.473684 0.833333
46 ME8 0.472727 0.764706
47 AHX 0.472222 0.729412
48 5CA 0.471698 0.673913
49 TSB 0.471698 0.652174
50 53H 0.471698 0.638298
51 KG4 0.47 0.722892
52 A3T 0.47 0.835616
53 ABM 0.46875 0.719512
54 A3N 0.46875 0.8
55 45A 0.46875 0.719512
56 AMP 0.468085 0.716049
57 LMS 0.468085 0.637363
58 A 0.468085 0.716049
59 SRP 0.466667 0.777778
60 0XU 0.465347 0.835616
61 PRX 0.465347 0.7875
62 SON 0.464646 0.756098
63 S4M 0.463918 0.871795
64 KAA 0.463636 0.725275
65 F2R 0.463415 0.767442
66 AMO 0.462963 0.756098
67 52H 0.462264 0.638298
68 NVA 2AD 0.460784 0.891892
69 CA0 0.46 0.722892
70 M33 0.46 0.710843
71 MHZ 0.46 0.860759
72 TXA 0.459459 0.73494
73 A3G 0.458333 0.863014
74 YLB 0.458333 0.876543
75 AOC 0.458333 0.763158
76 YLP 0.457627 0.853659
77 OZP 0.457627 0.905405
78 ARG AMP 0.456897 0.776471
79 G5A 0.456311 0.692308
80 50T 0.455446 0.690476
81 LEU LMS 0.454545 0.670213
82 GEK 0.453704 0.842105
83 9ZA 0.453704 0.717647
84 9ZD 0.453704 0.717647
85 8QN 0.453704 0.753086
86 A2D 0.453608 0.698795
87 8LH 0.45283 0.777778
88 ZAS 0.452632 0.779221
89 IOT 0.45082 0.8
90 WAQ 0.45045 0.802469
91 LAD 0.45045 0.82716
92 AN2 0.45 0.690476
93 A7D 0.45 0.837838
94 PAJ 0.449541 0.741176
95 NSS 0.449541 0.655914
96 SRA 0.447917 0.682353
97 8LE 0.447619 0.72619
98 1ZZ 0.446429 0.807229
99 NB8 0.446429 0.729412
100 F0P 0.446281 0.905405
101 YLC 0.446281 0.829268
102 AU1 0.445545 0.682353
103 ADX 0.445545 0.637363
104 7MD 0.444444 0.807229
105 BA3 0.444444 0.698795
106 D3Y 0.444444 0.826667
107 AP2 0.444444 0.714286
108 MAO 0.444444 0.792683
109 8LQ 0.444444 0.777778
110 DAL AMP 0.444444 0.753086
111 A12 0.444444 0.714286
112 AYB 0.443548 0.865854
113 YSA 0.443478 0.655914
114 XAH 0.443478 0.785714
115 N5O 0.443299 0.849315
116 DSH 0.443299 0.90411
117 MYR AMP 0.442478 0.807229
118 SO8 0.442308 0.851351
119 5AD 0.44186 0.760563
120 2VA 0.441176 0.813333
121 H1Q 0.441176 0.707317
122 ADP 0.44 0.698795
123 AP5 0.44 0.698795
124 B4P 0.44 0.698795
125 Y3J 0.438202 0.716216
126 GAP 0.438095 0.765432
127 J4G 0.4375 0.768293
128 4AD 0.436364 0.746988
129 ADP MG 0.435644 0.716049
130 AT4 0.435644 0.674419
131 TT8 0.435185 0.878378
132 YAP 0.434783 0.746988
133 N5A 0.434343 0.847222
134 PTJ 0.433628 0.729412
135 ADP PO3 0.432692 0.716049
136 APC MG 0.432692 0.719512
137 ATP MG 0.432692 0.716049
138 DLL 0.432432 0.731707
139 00A 0.432432 0.697674
140 8X1 0.431193 0.688172
141 ATF 0.429907 0.674419
142 5SV 0.427273 0.792683
143 OOB 0.427273 0.731707
144 ATP 0.427184 0.698795
145 ACP 0.427184 0.702381
146 HEJ 0.427184 0.698795
147 3AM 0.427083 0.703704
148 3NZ 0.424779 0.818182
149 B5V 0.424779 0.714286
150 ANP 0.424528 0.682353
151 YLA 0.424 0.809524
152 AR6 0.423077 0.719512
153 APC 0.423077 0.714286
154 5FA 0.423077 0.698795
155 APR 0.423077 0.719512
156 AQP 0.423077 0.698795
157 QQY 0.42268 0.654762
158 FA5 0.422414 0.756098
159 8PZ 0.422414 0.655914
160 9K8 0.421053 0.652632
161 7D7 0.420455 0.756757
162 AGS 0.419048 0.666667
163 SAP 0.419048 0.666667
164 ADV 0.419048 0.73494
165 RBY 0.419048 0.73494
166 AD9 0.419048 0.682353
167 A5D 0.419048 0.776316
168 4YB 0.416667 0.677419
169 OAD 0.415929 0.743902
170 3UK 0.415929 0.722892
171 TYR AMP 0.415254 0.746988
172 OZV 0.414414 0.698795
173 S8M 0.414414 0.794872
174 9SN 0.413793 0.689655
175 ADP VO4 0.412844 0.690476
176 VO4 ADP 0.412844 0.690476
177 P5A 0.412281 0.736264
178 TAT 0.411215 0.674419
179 T99 0.411215 0.674419
180 ACQ 0.411215 0.702381
181 B5M 0.410256 0.72619
182 B5Y 0.410256 0.72619
183 48N 0.409836 0.729412
184 HQG 0.409091 0.710843
185 FYA 0.408696 0.753086
186 3OD 0.408696 0.743902
187 BIS 0.408696 0.697674
188 GA7 0.408333 0.756098
189 80F 0.407692 0.688889
190 AAT 0.407407 0.88
191 MAP 0.405405 0.666667
192 A22 0.405405 0.690476
193 ADP ALF 0.40367 0.666667
194 ALF ADP 0.40367 0.666667
195 9X8 0.403509 0.705882
196 WSA 0.403226 0.663043
197 OMR 0.403226 0.797619
198 2AM 0.402062 0.695122
199 CMP 0.401961 0.7
200 A3P 0.401961 0.695122
201 2BA 0.401961 0.691358
202 25A 0.401786 0.698795
203 PR8 0.4 0.839506
204 6YZ 0.4 0.702381
205 8Q2 0.4 0.635417
206 7MC 0.4 0.809524
207 AP0 0.4 0.670455
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4FMU; Ligand: 0UM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4fmu.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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