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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 39 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 28 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 22 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: 189
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 KH3 0.531532 0.959459
11 62X 0.528846 0.896104
12 3DH 0.52809 0.810811
13 6RE 0.527473 0.818182
14 ADN 0.518072 0.808219
15 RAB 0.518072 0.808219
16 XYA 0.518072 0.808219
17 5CD 0.517647 0.794521
18 J7C 0.516129 0.828947
19 GJV 0.510638 0.831169
20 A3S 0.510417 0.849315
21 SAM 0.51 0.857143
22 SSA 0.509804 0.673913
23 KB1 0.509259 0.844156
24 5N5 0.505882 0.833333
25 A4D 0.5 0.808219
26 EP4 0.5 0.813333
27 SMM 0.495146 0.825
28 M2T 0.494382 0.769231
29 DTA 0.494382 0.776316
30 DSZ 0.490566 0.673913
31 MTA 0.488889 0.810811
32 SXZ 0.486239 0.881579
33 NVA LMS 0.485981 0.706522
34 A5A 0.485437 0.659341
35 VRT 0.485149 0.90411
36 5AS 0.484536 0.692308
37 GSU 0.477064 0.692308
38 LSS 0.476636 0.677419
39 VMS 0.47619 0.645161
40 54H 0.47619 0.645161
41 5AL 0.475728 0.753086
42 NEC 0.473684 0.833333
43 ME8 0.472727 0.764706
44 AHX 0.472222 0.729412
45 TSB 0.471698 0.652174
46 5CA 0.471698 0.673913
47 53H 0.471698 0.638298
48 A3T 0.47 0.835616
49 ABM 0.46875 0.719512
50 A3N 0.46875 0.8
51 LMS 0.468085 0.637363
52 AMP 0.468085 0.716049
53 A 0.468085 0.716049
54 SRP 0.466667 0.777778
55 0XU 0.465347 0.835616
56 PRX 0.465347 0.7875
57 SON 0.464646 0.756098
58 S4M 0.463918 0.871795
59 KAA 0.463636 0.725275
60 F2R 0.463415 0.767442
61 AMO 0.462963 0.756098
62 52H 0.462264 0.638298
63 NVA 2AD 0.460784 0.891892
64 M33 0.46 0.710843
65 MHZ 0.46 0.860759
66 CA0 0.46 0.722892
67 TXA 0.459459 0.73494
68 AOC 0.458333 0.763158
69 YLB 0.458333 0.876543
70 A3G 0.458333 0.863014
71 YLP 0.457627 0.853659
72 ARG AMP 0.456897 0.776471
73 G5A 0.456311 0.692308
74 50T 0.455446 0.690476
75 LEU LMS 0.454545 0.670213
76 9ZD 0.453704 0.717647
77 GEK 0.453704 0.842105
78 9ZA 0.453704 0.717647
79 8QN 0.453704 0.753086
80 A2D 0.453608 0.698795
81 ZAS 0.452632 0.779221
82 IOT 0.45082 0.8
83 WAQ 0.45045 0.802469
84 LAD 0.45045 0.82716
85 A7D 0.45 0.837838
86 AN2 0.45 0.690476
87 PAJ 0.449541 0.741176
88 NSS 0.449541 0.655914
89 SRA 0.447917 0.682353
90 NB8 0.446429 0.729412
91 1ZZ 0.446429 0.807229
92 YLC 0.446281 0.829268
93 F0P 0.446281 0.905405
94 ADX 0.445545 0.637363
95 AU1 0.445545 0.682353
96 A12 0.444444 0.714286
97 AP2 0.444444 0.714286
98 7MD 0.444444 0.807229
99 DAL AMP 0.444444 0.753086
100 BA3 0.444444 0.698795
101 D3Y 0.444444 0.826667
102 MAO 0.444444 0.792683
103 AYB 0.443548 0.865854
104 XAH 0.443478 0.785714
105 YSA 0.443478 0.655914
106 DSH 0.443299 0.90411
107 MYR AMP 0.442478 0.807229
108 SO8 0.442308 0.851351
109 5AD 0.44186 0.760563
110 2VA 0.441176 0.813333
111 AP5 0.44 0.698795
112 B4P 0.44 0.698795
113 ADP 0.44 0.698795
114 Y3J 0.438202 0.716216
115 GAP 0.438095 0.765432
116 4AD 0.436364 0.746988
117 AT4 0.435644 0.674419
118 TT8 0.435185 0.878378
119 YAP 0.434783 0.746988
120 PTJ 0.433628 0.729412
121 ADP PO3 0.432692 0.716049
122 DLL 0.432432 0.731707
123 00A 0.432432 0.697674
124 8X1 0.431193 0.688172
125 ATF 0.429907 0.674419
126 5SV 0.427273 0.792683
127 OOB 0.427273 0.731707
128 ACP 0.427184 0.702381
129 HEJ 0.427184 0.698795
130 ATP 0.427184 0.698795
131 3AM 0.427083 0.703704
132 3NZ 0.424779 0.818182
133 B5V 0.424779 0.714286
134 ANP 0.424528 0.682353
135 YLA 0.424 0.809524
136 AQP 0.423077 0.698795
137 5FA 0.423077 0.698795
138 APR 0.423077 0.719512
139 APC 0.423077 0.714286
140 AR6 0.423077 0.719512
141 QQY 0.42268 0.654762
142 8PZ 0.422414 0.655914
143 FA5 0.422414 0.756098
144 9K8 0.421053 0.652632
145 7D7 0.420455 0.756757
146 AGS 0.419048 0.666667
147 AD9 0.419048 0.682353
148 ADV 0.419048 0.73494
149 SAP 0.419048 0.666667
150 A5D 0.419048 0.776316
151 RBY 0.419048 0.73494
152 4YB 0.416667 0.677419
153 3UK 0.415929 0.722892
154 OAD 0.415929 0.743902
155 TYR AMP 0.415254 0.746988
156 S8M 0.414414 0.794872
157 9SN 0.413793 0.689655
158 VO4 ADP 0.412844 0.690476
159 ADP VO4 0.412844 0.690476
160 P5A 0.412281 0.736264
161 T99 0.411215 0.674419
162 ACQ 0.411215 0.702381
163 TAT 0.411215 0.674419
164 B5Y 0.410256 0.72619
165 B5M 0.410256 0.72619
166 48N 0.409836 0.729412
167 3OD 0.408696 0.743902
168 BIS 0.408696 0.697674
169 FYA 0.408696 0.753086
170 GA7 0.408333 0.756098
171 80F 0.407692 0.688889
172 AAT 0.407407 0.88
173 MAP 0.405405 0.666667
174 A22 0.405405 0.690476
175 ALF ADP 0.40367 0.666667
176 ADP ALF 0.40367 0.666667
177 9X8 0.403509 0.705882
178 OMR 0.403226 0.797619
179 WSA 0.403226 0.663043
180 2AM 0.402062 0.695122
181 CMP 0.401961 0.7
182 2BA 0.401961 0.691358
183 A3P 0.401961 0.695122
184 25A 0.401786 0.698795
185 8Q2 0.4 0.635417
186 7MC 0.4 0.809524
187 6YZ 0.4 0.702381
188 AP0 0.4 0.670455
189 PR8 0.4 0.839506
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: 68
This union binding pocket(no: 1) in the query (biounit: 4fmu.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3HAV ATP 1.79856
2 2V7O DRN 1.79856
3 3KN5 ANP 1.79856
4 4BCQ TJF 1.9084
5 4NFE BEN 2.1097
6 3SZB I1E 2.15827
7 4XZ3 ACP 2.17391
8 2IF8 ADP 2.20386
9 6E8I PTR 2.36686
10 3X01 AMP 2.51799
11 1NJJ GET 2.51799
12 3DAK ANP 2.51799
13 3VSV XYS 2.51799
14 1TZD ADP 2.54545
15 4CS9 AMP 2.6455
16 5AWM ANP 2.79188
17 2PUL ACP 2.8777
18 2H21 SAM 3.23741
19 4PZ6 GMP 3.23741
20 3GGF GVD 3.23741
21 4IDT T28 3.23741
22 5HVJ ANP 3.59712
23 4LH7 1X8 3.59712
24 2QX0 PH2 3.77358
25 3AKK ADP 3.95683
26 5VLQ ANP 3.95683
27 5H4S RAM 3.95683
28 3TBK ANP 3.95683
29 5IM3 DTP 3.95683
30 2A19 ANP 4
31 4JGP PYR 4.14747
32 3QXY SAM 4.67626
33 3M2W L8I 4.67626
34 3WVR AMP 4.67626
35 2IRY DGT 4.67626
36 5H6S HDH 4.67626
37 2B9J ADP 4.67626
38 5AIP 4HP 4.79452
39 4KPM BEN 5
40 6AC9 ANP 5.03597
41 2FSH ANP 5.03597
42 4JLS 3ZE 5.26316
43 2AF6 BRU 5.42636
44 4MDB RLT 5.77778
45 2Q37 3AL 6.07735
46 2VZ6 FEF 6.47482
47 1TL2 NDG 6.77966
48 3N71 SFG 7.19424
49 1FUT 2GP 7.54717
50 3O7J 2AL 7.91367
51 5WHU SIA GAL 8.05369
52 4GDX GLU 8.27338
53 4PTN PYR 8.63309
54 1H8P PC 9.17431
55 2RIF AMP 9.92908
56 3DGY 2GP 10.3093
57 1ZX5 LFR 10.4317
58 3GQI ACP 10.4317
59 5WHT SIA GAL GLC 11.5942
60 3QMN A3P 11.6279
61 1TLG GAL 12
62 3PTG 932 13.3094
63 3KIF GDL 14.1509
64 3KMT SAH 15.9664
65 5WF7 A9G 24.8201
66 5CZY SAM 25.8993
67 5T0K SAM 32.3741
68 5JIY SAM 32.8467
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