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;
 Kd = 360 nM
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 37 families.
1 4FMU Kd = 360 nM 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 26 families.
1 4FMU Kd = 360 nM 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 21 families.
1 4FMU Kd = 360 nM 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 (2D)
Ligand no: 1; Ligand: 0UM; Similar ligands found: 228
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 SAH 0.5625 0.876712
7 SAI 0.5625 0.864865
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 KYE 0.522936 0.883117
16 XYA 0.518072 0.808219
17 ADN 0.518072 0.808219
18 RAB 0.518072 0.808219
19 5CD 0.517647 0.794521
20 J7C 0.516129 0.828947
21 GJV 0.510638 0.831169
22 A3S 0.510417 0.849315
23 SAM 0.51 0.857143
24 SSA 0.509804 0.673913
25 KB1 0.509259 0.844156
26 5N5 0.505882 0.833333
27 KXW 0.504425 0.931507
28 EP4 0.5 0.813333
29 A4D 0.5 0.808219
30 SMM 0.495146 0.825
31 M2T 0.494382 0.769231
32 DTA 0.494382 0.776316
33 HY8 0.491379 0.906667
34 DSZ 0.490566 0.673913
35 MTA 0.488889 0.810811
36 HZ2 0.486957 0.906667
37 SXZ 0.486239 0.881579
38 NVA LMS 0.485981 0.706522
39 A5A 0.485437 0.659341
40 VRT 0.485149 0.90411
41 5AS 0.484536 0.692308
42 GSU 0.477064 0.692308
43 LSS 0.476636 0.677419
44 VMS 0.47619 0.645161
45 54H 0.47619 0.645161
46 5AL 0.475728 0.753086
47 NEC 0.473684 0.833333
48 ME8 0.472727 0.764706
49 AHX 0.472222 0.729412
50 5CA 0.471698 0.673913
51 TSB 0.471698 0.652174
52 53H 0.471698 0.638298
53 A3T 0.47 0.835616
54 KG4 0.47 0.722892
55 A3N 0.46875 0.8
56 ABM 0.46875 0.719512
57 45A 0.46875 0.719512
58 A 0.468085 0.716049
59 LMS 0.468085 0.637363
60 AMP 0.468085 0.716049
61 SRP 0.466667 0.777778
62 EU9 0.466102 0.735632
63 NWW 0.465909 0.75
64 PRX 0.465347 0.7875
65 0XU 0.465347 0.835616
66 SON 0.464646 0.756098
67 S4M 0.463918 0.871795
68 KAA 0.463636 0.725275
69 F2R 0.463415 0.767442
70 AMP MG 0.463158 0.725
71 AMO 0.462963 0.756098
72 52H 0.462264 0.638298
73 V2G 0.461538 0.771084
74 NVA 2AD 0.460784 0.891892
75 MHZ 0.46 0.860759
76 CA0 0.46 0.722892
77 M33 0.46 0.710843
78 TXA 0.459459 0.73494
79 AOC 0.458333 0.763158
80 A3G 0.458333 0.863014
81 YLB 0.458333 0.876543
82 QA7 0.457944 0.746988
83 U4Y 0.457627 0.842105
84 OZP 0.457627 0.905405
85 YLP 0.457627 0.853659
86 ARG AMP 0.456897 0.776471
87 G5A 0.456311 0.692308
88 50T 0.455446 0.690476
89 9ZD 0.453704 0.717647
90 8QN 0.453704 0.753086
91 GEK 0.453704 0.842105
92 9ZA 0.453704 0.717647
93 A2D 0.453608 0.698795
94 8LH 0.45283 0.777778
95 ZAS 0.452632 0.779221
96 IOT 0.45082 0.8
97 LAD 0.45045 0.82716
98 WAQ 0.45045 0.802469
99 A7D 0.45 0.837838
100 AN2 0.45 0.690476
101 PAJ 0.449541 0.741176
102 NSS 0.449541 0.655914
103 SRA 0.447917 0.682353
104 8LE 0.447619 0.72619
105 NWQ 0.446809 0.753425
106 1ZZ 0.446429 0.807229
107 NB8 0.446429 0.729412
108 F0P 0.446281 0.905405
109 Q2M 0.446281 0.857143
110 YLC 0.446281 0.829268
111 Q34 0.446281 0.835443
112 AU1 0.445545 0.682353
113 ADX 0.445545 0.637363
114 7MD 0.444444 0.807229
115 DAL AMP 0.444444 0.753086
116 AP2 0.444444 0.714286
117 D3Y 0.444444 0.826667
118 A12 0.444444 0.714286
119 MAO 0.444444 0.792683
120 8LQ 0.444444 0.777778
121 BA3 0.444444 0.698795
122 AYB 0.443548 0.865854
123 YSA 0.443478 0.655914
124 XAH 0.443478 0.785714
125 DSH 0.443299 0.90411
126 N5O 0.443299 0.849315
127 MYR AMP 0.442478 0.807229
128 SO8 0.442308 0.851351
129 5AD 0.44186 0.760563
130 LEU LMS 0.441441 0.703297
131 2VA 0.441176 0.813333
132 H1Q 0.441176 0.707317
133 QXP 0.440367 0.677778
134 B4P 0.44 0.698795
135 ADP 0.44 0.698795
136 AP5 0.44 0.698795
137 V47 0.439252 0.821918
138 Y3J 0.438202 0.716216
139 GAP 0.438095 0.765432
140 J4G 0.4375 0.768293
141 Q2P 0.436508 0.835443
142 4AD 0.436364 0.746988
143 ADP MG 0.435644 0.716049
144 ADP BEF 0.435644 0.716049
145 AT4 0.435644 0.674419
146 Q2V 0.435484 0.893333
147 TT8 0.435185 0.878378
148 N5A 0.434343 0.847222
149 PTJ 0.433628 0.729412
150 APC MG 0.432692 0.719512
151 ADP PO3 0.432692 0.716049
152 ATP MG 0.432692 0.716049
153 00A 0.432432 0.697674
154 DLL 0.432432 0.731707
155 KY2 0.431193 0.857143
156 8X1 0.431193 0.688172
157 ATF 0.429907 0.674419
158 ANP MG 0.429907 0.690476
159 5SV 0.427273 0.792683
160 OOB 0.427273 0.731707
161 ACP 0.427184 0.702381
162 HEJ 0.427184 0.698795
163 ATP 0.427184 0.698795
164 3AM 0.427083 0.703704
165 K2K 0.424779 0.842105
166 B5V 0.424779 0.714286
167 3NZ 0.424779 0.818182
168 ANP 0.424528 0.682353
169 YLA 0.424 0.809524
170 KYB 0.423423 0.857143
171 AQP 0.423077 0.698795
172 5FA 0.423077 0.698795
173 APC 0.423077 0.714286
174 AR6 0.423077 0.719512
175 APR 0.423077 0.719512
176 QQY 0.42268 0.654762
177 8PZ 0.422414 0.655914
178 FA5 0.422414 0.756098
179 9K8 0.421053 0.652632
180 7D7 0.420455 0.756757
181 RBY 0.419048 0.73494
182 ADV 0.419048 0.73494
183 A5D 0.419048 0.776316
184 AD9 0.419048 0.682353
185 AGS 0.419048 0.666667
186 KY5 0.417391 0.90411
187 4YB 0.416667 0.677419
188 QXG 0.415929 0.67033
189 3UK 0.415929 0.722892
190 OAD 0.415929 0.743902
191 BEF ADP 0.415094 0.698795
192 S8M 0.414414 0.794872
193 OZV 0.414414 0.698795
194 9SN 0.413793 0.689655
195 P5A 0.412281 0.736264
196 R2V 0.412281 0.677778
197 ACQ 0.411215 0.702381
198 T99 0.411215 0.674419
199 TAT 0.411215 0.674419
200 B5M 0.410256 0.72619
201 B5Y 0.410256 0.72619
202 48N 0.409836 0.729412
203 HQG 0.409091 0.710843
204 3OD 0.408696 0.743902
205 BIS 0.408696 0.697674
206 FYA 0.408696 0.753086
207 GA7 0.408333 0.756098
208 80F 0.407692 0.688889
209 AAT 0.407407 0.88
210 K2H 0.40708 0.792208
211 A22 0.405405 0.690476
212 MAP 0.405405 0.666667
213 ALF ADP 0.40367 0.666667
214 VO4 ADP 0.40367 0.682353
215 9X8 0.403509 0.705882
216 OMR 0.403226 0.797619
217 WSA 0.403226 0.663043
218 2AM 0.402062 0.695122
219 A3P 0.401961 0.695122
220 2BA 0.401961 0.691358
221 CMP 0.401961 0.7
222 25A 0.401786 0.698795
223 7MC 0.4 0.809524
224 PR8 0.4 0.839506
225 KY8 0.4 0.88
226 8Q2 0.4 0.635417
227 AP0 0.4 0.670455
228 6YZ 0.4 0.702381
Similar Ligands (3D)
Ligand no: 1; Ligand: 0UM; Similar ligands found: 0
No: Ligand Similarity coefficient
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: 1
This union binding pocket(no: 1) in the query (biounit: 4fmu.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3SWC SAH 32.7338
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