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Receptor
PDB id Resolution Class Description Source Keywords
5JLE 2.4 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF SETD2 BOUND TO SAH HOMO SAPIENS SET DOMAIN TRANSFERASE
Ref.: MOLECULAR BASIS FOR ONCOHISTONE H3 RECOGNITION BY S METHYLTRANSFERASE GENES DEV. V. 30 1611 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:1801;
A:1803;
A:1802;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
SAH A:1804;
Valid;
none;
submit data
384.411 C14 H20 N6 O5 S c1nc(...
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: SAH; Similar ligands found: 211
No: Ligand ECFP6 Tc MDL keys Tc
1 SAH 1 1
2 5X8 0.759494 0.969697
3 A7D 0.734177 0.926471
4 TT8 0.709302 0.970588
5 DSH 0.692308 0.914286
6 SXZ 0.692308 0.916667
7 DTA 0.666667 0.857143
8 3DH 0.662338 0.869565
9 S8M 0.655556 0.901408
10 SFG 0.635294 0.954545
11 SA8 0.62069 0.915493
12 EEM 0.617977 0.890411
13 MTA 0.615385 0.869565
14 SAI 0.613636 0.955882
15 S7M 0.586957 0.916667
16 36A 0.586538 0.90411
17 K15 0.583333 0.878378
18 ADN 0.573333 0.84058
19 RAB 0.573333 0.84058
20 XYA 0.573333 0.84058
21 62X 0.572917 0.855263
22 5CD 0.571429 0.852941
23 0UM 0.5625 0.876712
24 5N5 0.558442 0.84058
25 A4D 0.551282 0.867647
26 SAM 0.537634 0.916667
27 SMM 0.536842 0.88
28 SSA 0.536842 0.712644
29 KB1 0.534653 0.902778
30 A5D 0.532609 0.857143
31 SIB 0.53125 0.928571
32 EP4 0.530864 0.819444
33 DSZ 0.530612 0.732558
34 GSU 0.53 0.752941
35 A 0.529412 0.763158
36 LMS 0.529412 0.694118
37 AMP 0.529412 0.763158
38 5CA 0.525773 0.712644
39 ME8 0.524752 0.8125
40 M2T 0.52439 0.821918
41 6RE 0.523256 0.824324
42 GJV 0.522727 0.813333
43 AAT 0.515789 0.863014
44 LSS 0.515152 0.696629
45 KAA 0.514852 0.727273
46 J7C 0.511364 0.835616
47 A5A 0.510417 0.697674
48 SON 0.505495 0.805195
49 SRP 0.505155 0.805195
50 F0P 0.504505 0.915493
51 54H 0.5 0.681818
52 VMS 0.5 0.681818
53 ADX 0.5 0.694118
54 CA0 0.5 0.769231
55 AMO 0.5 0.805195
56 5AL 0.5 0.779221
57 KH3 0.5 0.866667
58 NVA LMS 0.49505 0.707865
59 AHX 0.49505 0.753086
60 TSB 0.494949 0.689655
61 53H 0.494949 0.674157
62 G5A 0.494737 0.712644
63 ABM 0.494382 0.74359
64 A2D 0.494382 0.74359
65 ZAS 0.494253 0.808219
66 A6D 0.490196 0.759494
67 8QN 0.49 0.779221
68 GEK 0.49 0.956522
69 GAP 0.489583 0.769231
70 AN2 0.48913 0.734177
71 A3S 0.48913 0.884058
72 S4M 0.488889 0.831169
73 SRA 0.488636 0.746835
74 LAD 0.485437 0.810127
75 52H 0.484848 0.674157
76 A12 0.483516 0.759494
77 BA3 0.483516 0.74359
78 AP2 0.483516 0.759494
79 NEC 0.483146 0.788732
80 AOC 0.483146 0.842857
81 Y3J 0.481481 0.768116
82 VRT 0.479167 0.861111
83 50T 0.478723 0.734177
84 B4P 0.478261 0.74359
85 ADP 0.478261 0.74359
86 5AS 0.478261 0.655556
87 AP5 0.478261 0.74359
88 A3N 0.477778 0.830986
89 YSA 0.476636 0.712644
90 XAH 0.476636 0.768293
91 0XU 0.473684 0.897059
92 AT4 0.473118 0.7375
93 WAQ 0.471154 0.807692
94 NSS 0.470588 0.712644
95 5AD 0.468354 0.791045
96 AU1 0.468085 0.725
97 M33 0.468085 0.734177
98 MAO 0.467391 0.797468
99 TXA 0.466667 0.759494
100 NB8 0.466667 0.775
101 A3G 0.466667 0.871429
102 3AM 0.465909 0.727273
103 DAL AMP 0.465347 0.779221
104 8X1 0.465347 0.707865
105 A3T 0.463158 0.842857
106 ATP 0.463158 0.74359
107 HEJ 0.463158 0.74359
108 ACP 0.463158 0.746835
109 7D7 0.4625 0.785714
110 LEU LMS 0.461538 0.688889
111 9ZA 0.460784 0.740741
112 9ZD 0.460784 0.740741
113 5FA 0.458333 0.74359
114 AQP 0.458333 0.74359
115 AR6 0.458333 0.766234
116 APC 0.458333 0.759494
117 APR 0.458333 0.766234
118 PRX 0.458333 0.746835
119 F2R 0.457627 0.75
120 IOT 0.456897 0.761905
121 4AD 0.456311 0.794872
122 PAJ 0.456311 0.722892
123 WSA 0.45614 0.72093
124 YAP 0.453704 0.794872
125 8PZ 0.453704 0.712644
126 FA5 0.453704 0.805195
127 ADP PO3 0.453608 0.763158
128 ADV 0.453608 0.782051
129 NVA 2AD 0.453608 0.849315
130 SAP 0.453608 0.728395
131 AGS 0.453608 0.728395
132 RBY 0.453608 0.782051
133 AD9 0.453608 0.725
134 PTJ 0.45283 0.731707
135 MHZ 0.452632 0.797468
136 00A 0.451923 0.740741
137 A3P 0.451613 0.74026
138 YLP 0.451327 0.771084
139 7MD 0.45045 0.768293
140 ALF ADP 0.45 0.707317
141 ADP ALF 0.45 0.707317
142 2VA 0.447917 0.819444
143 OOB 0.446602 0.779221
144 ANP 0.444444 0.725
145 T99 0.444444 0.7375
146 ACQ 0.444444 0.746835
147 TAT 0.444444 0.7375
148 P5A 0.443396 0.719101
149 7D5 0.443182 0.708861
150 A1R 0.442308 0.7625
151 YLC 0.439655 0.790123
152 2AM 0.438202 0.717949
153 DLL 0.438095 0.779221
154 ARG AMP 0.4375 0.759036
155 A22 0.436893 0.734177
156 D3Y 0.436893 0.859155
157 ATF 0.435644 0.716049
158 MYR AMP 0.435185 0.746988
159 80F 0.434426 0.75
160 SO8 0.434343 0.808219
161 OAD 0.433962 0.769231
162 3UK 0.433962 0.769231
163 TAD 0.433628 0.765432
164 25A 0.432692 0.74359
165 6YZ 0.431373 0.746835
166 VO4 ADP 0.431373 0.734177
167 ADP VO4 0.431373 0.734177
168 9SN 0.431193 0.731707
169 TYM 0.431034 0.805195
170 B5V 0.429907 0.759494
171 PR8 0.429907 0.8
172 ADQ 0.428571 0.746835
173 YLB 0.42735 0.771084
174 9K8 0.425926 0.67033
175 1ZZ 0.425926 0.746988
176 FYA 0.425926 0.779221
177 3OD 0.425926 0.769231
178 PPS 0.425743 0.674419
179 MAP 0.423077 0.707317
180 A2P 0.421053 0.727273
181 4YB 0.421053 0.735632
182 9X8 0.420561 0.75
183 ADP BMA 0.420561 0.746835
184 TYR AMP 0.419643 0.794872
185 5SV 0.419048 0.731707
186 3NZ 0.416667 0.824324
187 YLA 0.416667 0.771084
188 8Q2 0.415254 0.688889
189 A3R 0.415094 0.7625
190 B5Y 0.414414 0.75
191 B5M 0.414414 0.75
192 48N 0.413793 0.753086
193 LPA AMP 0.413793 0.768293
194 AYB 0.413223 0.761905
195 ACK 0.413043 0.710526
196 QQY 0.413043 0.696203
197 BIS 0.412844 0.719512
198 JB6 0.412844 0.7625
199 PAP 0.41 0.730769
200 DQV 0.408696 0.75641
201 OVE 0.408602 0.7125
202 AMP DBH 0.40708 0.746835
203 4UV 0.40708 0.75
204 3AD 0.406977 0.852941
205 AF3 ADP 3PG 0.40678 0.743902
206 OMR 0.40678 0.738095
207 LAQ 0.405172 0.768293
208 A A 0.40367 0.74359
209 7C5 0.403509 0.789474
210 7MC 0.403361 0.75
211 4UU 0.4 0.75
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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