Receptor
PDB id Resolution Class Description Source Keywords
5M58 2.05 Å EC: 2.1.1.- CRYSTAL STRUCTURE OF COUO, A C-METHYLTRANSFERASE FROM STREPT RISHIRIENSIS STREPTOMYCES RISHIRIENSIS C-METHYLTRANSFERASE COUO FRIEDEL-CRAFT ALKYLATION SAM TRANSFREASE TRANSFERASE
Ref.: CRYSTAL STRUCTURE AND CATALYTIC MECHANISM OF COUO, VERSATILE C-METHYLTRANSFERASE FROM STREPTOMYCES RISHIRIENSIS. PLOS ONE V. 12 71056 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SAH A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
384.411 C14 H20 N6 O5 S c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M58 2.05 Å EC: 2.1.1.- CRYSTAL STRUCTURE OF COUO, A C-METHYLTRANSFERASE FROM STREPT RISHIRIENSIS STREPTOMYCES RISHIRIENSIS C-METHYLTRANSFERASE COUO FRIEDEL-CRAFT ALKYLATION SAM TRANSFREASE TRANSFERASE
Ref.: CRYSTAL STRUCTURE AND CATALYTIC MECHANISM OF COUO, VERSATILE C-METHYLTRANSFERASE FROM STREPTOMYCES RISHIRIENSIS. PLOS ONE V. 12 71056 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 57 families.
1 5M58 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5MGZ - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 5M58 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5MGZ - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 5M58 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAH; Similar ligands found: 197
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 SXZ 0.692308 0.916667
6 DSH 0.692308 0.914286
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 RAB 0.573333 0.84058
19 ADN 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 SSA 0.536842 0.712644
28 SMM 0.536842 0.88
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 AMP 0.529412 0.763158
36 A 0.529412 0.763158
37 5CA 0.525773 0.712644
38 ME8 0.524752 0.8125
39 M2T 0.52439 0.821918
40 6RE 0.523256 0.824324
41 GJV 0.522727 0.813333
42 AAT 0.515789 0.863014
43 LSS 0.515152 0.696629
44 KAA 0.514852 0.727273
45 J7C 0.511364 0.835616
46 A5A 0.510417 0.697674
47 SON 0.505495 0.805195
48 SRP 0.505155 0.805195
49 5AL 0.5 0.779221
50 VMS 0.5 0.681818
51 KH3 0.5 0.866667
52 ADX 0.5 0.694118
53 CA0 0.5 0.769231
54 AMP MG 0.5 0.74359
55 AMO 0.5 0.805195
56 54H 0.5 0.681818
57 AHX 0.49505 0.753086
58 TSB 0.494949 0.689655
59 53H 0.494949 0.674157
60 G5A 0.494737 0.712644
61 A2D 0.494382 0.74359
62 ABM 0.494382 0.74359
63 ZAS 0.494253 0.808219
64 A6D 0.490196 0.759494
65 8QN 0.49 0.779221
66 GEK 0.49 0.956522
67 GAP 0.489583 0.769231
68 A3S 0.48913 0.884058
69 AN2 0.48913 0.734177
70 S4M 0.488889 0.831169
71 SRA 0.488636 0.746835
72 LAD 0.485437 0.810127
73 52H 0.484848 0.674157
74 A12 0.483516 0.759494
75 BA3 0.483516 0.74359
76 AP2 0.483516 0.759494
77 AOC 0.483146 0.842857
78 NEC 0.483146 0.788732
79 Y3J 0.481481 0.768116
80 NVA LMS 0.480392 0.696629
81 VRT 0.479167 0.861111
82 50T 0.478723 0.734177
83 5AS 0.478261 0.655556
84 B4P 0.478261 0.74359
85 ADP 0.478261 0.74359
86 AP5 0.478261 0.74359
87 A3N 0.477778 0.830986
88 YSA 0.476636 0.712644
89 XAH 0.476636 0.768293
90 0XU 0.473684 0.897059
91 WAQ 0.471154 0.807692
92 NSS 0.470588 0.712644
93 5AD 0.468354 0.791045
94 ADP MG 0.468085 0.734177
95 AU1 0.468085 0.725
96 M33 0.468085 0.734177
97 MAO 0.467391 0.797468
98 TXA 0.466667 0.759494
99 A3G 0.466667 0.871429
100 NB8 0.466667 0.775
101 3AM 0.465909 0.727273
102 DAL AMP 0.465347 0.779221
103 ATP 0.463158 0.74359
104 ADP BEF 0.463158 0.716049
105 A3T 0.463158 0.842857
106 BEF ADP 0.463158 0.716049
107 ACP 0.463158 0.746835
108 7D7 0.4625 0.785714
109 LEU LMS 0.461538 0.677778
110 APC 0.458333 0.759494
111 AQP 0.458333 0.74359
112 APR 0.458333 0.766234
113 PRX 0.458333 0.746835
114 AR6 0.458333 0.766234
115 5FA 0.458333 0.74359
116 IOT 0.456897 0.761905
117 4AD 0.456311 0.794872
118 PAJ 0.456311 0.722892
119 WSA 0.45614 0.72093
120 FA5 0.453704 0.805195
121 YAP 0.453704 0.794872
122 RBY 0.453608 0.782051
123 ADV 0.453608 0.782051
124 ADP PO3 0.453608 0.763158
125 AD9 0.453608 0.725
126 SAP 0.453608 0.728395
127 AGS 0.453608 0.728395
128 PTJ 0.45283 0.731707
129 MHZ 0.452632 0.797468
130 00A 0.451923 0.740741
131 A3P 0.451613 0.74026
132 YLP 0.451327 0.771084
133 7MD 0.45045 0.768293
134 ALF ADP 0.45 0.707317
135 ADP ALF 0.45 0.707317
136 ATP MG 0.44898 0.734177
137 2VA 0.447917 0.819444
138 OOB 0.446602 0.779221
139 ANP 0.444444 0.725
140 ACQ 0.444444 0.746835
141 TAT 0.444444 0.7375
142 P5A 0.443396 0.719101
143 7D5 0.443182 0.708861
144 ARG AMP 0.442478 0.759036
145 A1R 0.442308 0.7625
146 YLC 0.439655 0.790123
147 2AM 0.438202 0.717949
148 DLL 0.438095 0.779221
149 A22 0.436893 0.734177
150 D3Y 0.436893 0.859155
151 TYR AMP 0.436364 0.782051
152 ATF 0.435644 0.716049
153 MYR AMP 0.435185 0.746988
154 SO8 0.434343 0.808219
155 3UK 0.433962 0.769231
156 OAD 0.433962 0.769231
157 TAD 0.433628 0.765432
158 25A 0.432692 0.74359
159 ANP MG 0.431373 0.707317
160 VO4 ADP 0.431373 0.734177
161 ADP VO4 0.431373 0.734177
162 9SN 0.431193 0.731707
163 TYM 0.431034 0.805195
164 PR8 0.429907 0.8
165 ADQ 0.428571 0.746835
166 YLB 0.42735 0.771084
167 3OD 0.425926 0.769231
168 FYA 0.425926 0.779221
169 1ZZ 0.425926 0.746988
170 PPS 0.425743 0.674419
171 NVA 2AD 0.424242 0.808219
172 MAP 0.423077 0.707317
173 A2P 0.421053 0.727273
174 4YB 0.421053 0.735632
175 ADP BMA 0.420561 0.746835
176 5SV 0.419048 0.731707
177 3NZ 0.416667 0.824324
178 YLA 0.416667 0.771084
179 48N 0.413793 0.753086
180 LPA AMP 0.413793 0.768293
181 AYB 0.413223 0.761905
182 QQY 0.413043 0.696203
183 ACK 0.413043 0.710526
184 JB6 0.412844 0.7625
185 BIS 0.412844 0.719512
186 PAP 0.41 0.730769
187 OVE 0.408602 0.7125
188 4UV 0.40708 0.75
189 AMP DBH 0.40708 0.746835
190 3AD 0.406977 0.852941
191 AF3 ADP 3PG 0.40678 0.743902
192 OMR 0.40678 0.738095
193 LAQ 0.405172 0.768293
194 A A 0.40367 0.74359
195 7C5 0.403509 0.789474
196 7MC 0.403361 0.75
197 4UU 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M58; Ligand: SAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5m58.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5M58; Ligand: SAH; Similar sites found: 176
This union binding pocket(no: 2) in the query (biounit: 5m58.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WUW TSU 0.01391 0.41489 None
2 3A3B RBF 0.0213 0.40162 1.57895
3 3CH6 311 0.01061 0.43025 1.73913
4 3CH6 NAP 0.01061 0.43025 1.73913
5 4BLW SAH 0.001004 0.40354 2.42215
6 4N49 SAM 0.00112 0.42603 2.57009
7 4JWK CTN 0.03016 0.40293 2.59067
8 3G2O SAM 0.0000001445 0.60439 2.6087
9 5THZ SAH 0.00002114 0.51233 2.6087
10 5THY SAH 0.00001213 0.50647 2.6087
11 1BC5 SAH 0.00004428 0.46692 2.6087
12 4PIO SAH 0.00008237 0.41814 2.6087
13 1X87 NAD 0.001142 0.41327 2.6087
14 2PZM NAD 0.01456 0.41173 2.6087
15 2PZM UDP 0.01456 0.41173 2.6087
16 4RDH AMP 0.007674 0.40728 2.6087
17 4PIO AVI 0.0001353 0.40232 2.6087
18 1YXM ADE 0.001522 0.47237 3.04348
19 3GCZ SAM 0.0003726 0.45709 3.04348
20 3EVG SAH 0.0004321 0.45431 3.04348
21 4UCI SAM 0.0004554 0.44897 3.04348
22 3LKZ SFG 0.00106 0.43345 3.04348
23 5ULP KB1 0.000303 0.42945 3.04348
24 2PX8 SAH 0.001841 0.42711 3.04348
25 2DPM SAM 0.0007435 0.42643 3.04348
26 1ELI PYC 0.02071 0.40008 3.04348
27 5E8J SAH 0.000003815 0.56364 3.47826
28 5E9W SAH 0.000004652 0.49668 3.47826
29 1G55 SAH 0.000266 0.45884 3.47826
30 1V59 NAD 0.01175 0.40627 3.47826
31 2PWY SAH 0.03042 0.40141 3.47826
32 2J5V RGP 0.02735 0.40063 3.47826
33 1R18 SAH 0.00003423 0.47904 3.52423
34 2ZFU SAH 0.0000272 0.50312 3.72093
35 5FTW SAH 0.000005631 0.51935 3.91304
36 5XVQ SAH 0.000005822 0.50021 3.91304
37 2BZG SAH 0.00007 0.48845 3.91304
38 3PT9 SAH 0.0002667 0.46336 3.91304
39 1DL5 SAH 0.0001621 0.4278 3.91304
40 5C2N NAG 0.02806 0.40073 4.16667
41 2PXX SAH 0.0000008188 0.56504 4.18605
42 5DWQ SFG 0.00008966 0.48733 4.34783
43 5DX0 SFG 0.0001065 0.486 4.34783
44 5DXA SFG 0.00009065 0.45699 4.34783
45 5DX8 SFG 0.00009601 0.45612 4.34783
46 2WA2 SAM 0.000253 0.44833 4.34783
47 5DX1 SFG 0.00007505 0.4466 4.34783
48 1QAN SAH 0.0002499 0.4451 4.34783
49 1I9G SAM 0.001205 0.42485 4.34783
50 1XDS SAM 0.000007962 0.54889 4.78261
51 3A25 SAM 0.0001279 0.47714 4.78261
52 2VVM FAD 0.02076 0.4019 4.78261
53 3VYW SAM 0.004622 0.40136 4.78261
54 4POO SAM 0.001023 0.4101 5
55 2AOT SAH 0.000001488 0.57486 5.21739
56 3LCV SAM 0.000002098 0.51872 5.21739
57 5HJM MTA 0.000011 0.51735 5.21739
58 1JQD SAH 0.00001998 0.43909 5.21739
59 1JQD HSM 0.0001442 0.42483 5.21739
60 3S1S SAH 0.0006299 0.42375 5.21739
61 5F2K OCA 0.00004093 0.42261 5.21739
62 5F2K SAH 0.00004093 0.42261 5.21739
63 2FKA BEF 0.009629 0.41584 5.42636
64 3C6K MTA 0.006636 0.42063 5.51181
65 3C6K SPD 0.006636 0.42063 5.51181
66 1QZZ SAM 0.00001131 0.54185 5.65217
67 2A14 SAH 0.000004011 0.51632 5.65217
68 5FA5 MTA 0.00004881 0.50646 5.65217
69 1XTP SAI 0.00001551 0.50432 5.65217
70 4DMG SAM 0.0001206 0.50039 5.65217
71 3A27 SAM 0.0001439 0.47494 5.65217
72 1NW5 SAM 0.0005039 0.44711 5.65217
73 2WSB NAD 0.008807 0.4191 5.65217
74 4MIG G3F 0.01697 0.4127 5.65217
75 5W3Y ACO 0.031 0.40677 5.65217
76 1Y8Q ATP 0.001963 0.40288 5.65217
77 2UYQ SAM 0.00007366 0.53658 6.08696
78 4J1Q NDP 0.01075 0.4016 6.08696
79 4FC7 NAP 0.0242 0.40057 6.08696
80 4FC7 COA 0.0242 0.40057 6.08696
81 2YX1 SFG 0.00008826 0.50066 6.52174
82 1U2Z SAH 0.0001954 0.47077 6.52174
83 3BGD SAH 0.0001363 0.44977 6.52174
84 2P41 SAH 0.0008282 0.4421 6.52174
85 1Q0S SAH 0.0003284 0.42835 6.52174
86 3BGD PM6 0.0002381 0.41736 6.52174
87 5FJN FAD 0.01992 0.40452 6.52174
88 5FJN BE2 0.02165 0.40452 6.52174
89 1PR9 NAP 0.01452 0.40192 6.52174
90 3H8V ATP 0.004198 0.41163 6.84932
91 2YY7 NAD 0.003162 0.42913 6.95652
92 3Q87 SAM 0.002193 0.40216 7.05882
93 5X62 SAH 0.00000173 0.5647 7.3913
94 2AG5 NAD 0.008901 0.40785 7.3913
95 4E70 N7I 0.0003337 0.40383 7.3913
96 5N5D SAM 0.004737 0.40592 7.52212
97 1P1C SAH 0.0006322 0.42457 7.53769
98 3VSE SAH 0.00004213 0.52198 7.82609
99 2PT9 2MH 0.002036 0.4415 7.82609
100 2PT9 S4M 0.001323 0.43844 7.82609
101 5IL1 SAM 0.004855 0.4089 8.01887
102 5XVK SAH 0.000002363 0.51605 8.26087
103 5CUQ NSC 0.0003583 0.47265 8.26087
104 5JJR SAH 0.0002712 0.46305 8.26087
105 2JHP SAH 0.001963 0.42988 8.26087
106 1L3I SAH 0.00009333 0.44335 8.33333
107 1OCU PIB 0.01897 0.41093 8.64198
108 5XLX SAH 0.0002815 0.45217 8.69565
109 1KYZ SAH 0.0007043 0.44953 8.69565
110 3P2E SAH 0.00005918 0.47809 8.88889
111 3FZG SAM 0.00003304 0.5141 9
112 5JGL SAM 0.00000005541 0.63064 9.13043
113 1JG3 ADN 0.00004 0.49894 9.56522
114 4LWP SAH 0.0002379 0.4655 9.56522
115 4TQG NDP 0.002899 0.42808 10
116 2CDU FAD 0.01526 0.40417 10
117 2VDV SAM 0.0000002765 0.61626 10.4348
118 2ZIF SAM 0.0001021 0.47642 10.4348
119 1LSS NAD 0.0002871 0.44987 10.7143
120 1G60 SAM 0.00004761 0.49044 10.8696
121 1FP1 SAH 0.002419 0.44165 10.8696
122 2XVE FAD 0.04146 0.40087 10.8696
123 3MQ2 SAH 0.000009185 0.5327 11.0092
124 3JWH SAH 0.00000004162 0.56814 11.0599
125 1SQF SAM 0.00001893 0.51297 11.7391
126 1L1E SAH 0.00001322 0.50491 11.7391
127 1TPY SAH 0.00001147 0.49988 12.6087
128 3OU2 SAH 0.000001112 0.51062 12.844
129 4YMH SAH 0.0001521 0.46184 13.0435
130 4KRG SAH 0.0000006343 0.58392 13.4783
131 3GWZ SAH 0.000002534 0.57184 13.4783
132 3GXO SAH 0.000002855 0.56208 13.4783
133 5H9O GLC 0.02725 0.40178 13.6364
134 5FA8 SAM 0.00002165 0.47859 13.6646
135 3DXY SAM 0.00006507 0.51305 13.7615
136 5E72 SAM 0.00002071 0.51048 13.913
137 5KOK SAH 0.00002665 0.50109 13.913
138 1F3L SAH 0.00003141 0.4823 13.913
139 5KOK S9T 0.00002132 0.42007 13.913
140 5KOK R9T 0.00009979 0.40491 13.913
141 3TKY SAH 0.00003331 0.497 14.3478
142 5GWX SAM 0.00002158 0.45994 14.3478
143 5GWX SAR 0.00002158 0.45994 14.3478
144 3BXO SAM 0.000000001484 0.63267 14.7826
145 4KIB SAH 0.000002051 0.53111 14.7826
146 5E1M PRO PRO LYS ARG ILE ALA 0.000006793 0.4357 15.2174
147 5E1M SAH 0.000006793 0.4357 15.2174
148 4FMS BDP 0.01207 0.41853 15.6522
149 5DNK SAH 0.00003218 0.45679 16.9565
150 5LOG SAH 0.002072 0.42113 16.9565
151 3QOX SAH 0.000005721 0.53674 19.1304
152 5BW4 SAM 0.0001154 0.4842 19.1304
153 5MW4 5JU 0.00003037 0.41031 19.1304
154 4KRI SAH 0.0000000677 0.59731 19.5652
155 3H2B SAH 0.000008027 0.52313 20.6897
156 1I1N SAH 0.00002522 0.44976 20.7965
157 4DCM SAM 0.0005249 0.45991 21.3043
158 1VE3 SAM 0.000000008258 0.65807 21.5859
159 4NEC SAH 0.0000002427 0.61039 22.6087
160 5MPT SAH 0.000001592 0.5594 22.6087
161 2EJU SAH 0.0001178 0.47869 23.0435
162 3T7S SAM 0.0000001772 0.60057 23.4783
163 4AZT SAM 0.0000003743 0.58655 23.4783
164 4AZW SAM 0.000001839 0.55019 23.4783
165 5L95 AMP 0.003947 0.40928 23.75
166 1Z3C SA8 0.00000499 0.45726 23.913
167 4OBW SAM 0.00000008821 0.61366 24.3478
168 5F8F SFG 0.000005655 0.54869 24.3478
169 2XVM SAH 0.0000005267 0.60334 25.6281
170 4PNE SAH 0.00000005348 0.57775 26.5217
171 1KPH SAH 0.00001056 0.50126 27.3913
172 5GM1 SAH 0.00000002268 0.59103 27.8261
173 1KPG SAH 0.00001025 0.50176 29.1304
174 5JE0 AZ8 0.0000003771 0.48695 29.1304
175 5JE0 SAH 0.0000003771 0.48695 29.1304
176 4R6W SAH 0.000003264 0.45578 30.8696
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