Receptor
PDB id Resolution Class Description Source Keywords
4CNE 1.9 Å EC: 2.1.1.200 CRYSTAL STRUCTURE OF E.COLI TRMJ IN COMPLEX WITH S-ADENOSYL- HOMOCYSTEINE ESCHERICHIA COLI TRANSFERASE SPOUT
Ref.: CHARACTERIZATION OF TWO HOMOLOGOUS 2'-O-METHYLTRANS SHOWING DIFFERENT SPECIFICITIES FOR THEIR TRNA SUBS RNA V. 20 1257 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SAH B:400;
A:400;
Valid;
Valid;
none;
none;
submit data
384.411 C14 H20 N6 O5 S c1nc(...
PEG B:1200;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CNE 1.9 Å EC: 2.1.1.200 CRYSTAL STRUCTURE OF E.COLI TRMJ IN COMPLEX WITH S-ADENOSYL- HOMOCYSTEINE ESCHERICHIA COLI TRANSFERASE SPOUT
Ref.: CHARACTERIZATION OF TWO HOMOLOGOUS 2'-O-METHYLTRANS SHOWING DIFFERENT SPECIFICITIES FOR THEIR TRNA SUBS RNA V. 20 1257 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CNE - SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CNE - SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CNE - 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 : 4CNE; Ligand: SAH; Similar sites found: 51
This union binding pocket(no: 1) in the query (biounit: 4cne.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CHT TSA 0.01486 0.41212 None
2 4CQK PIO 0.03132 0.40063 None
3 1XXR MAN 0.01033 0.41359 1.24224
4 3LTW HLZ 0.02524 0.40229 1.49813
5 4JWH SAH 0.0000007562 0.58388 1.87266
6 3KL3 GCU 0.009728 0.40022 1.87266
7 4OKD GLC GLC GLC 0.01937 0.41075 2.62172
8 5TVA AMP 0.01359 0.40147 2.91667
9 2YBQ UP2 0.01787 0.40396 2.99625
10 3OII SAH 0.000003549 0.54437 3.16206
11 3LL5 IP8 0.02125 0.40536 3.21285
12 4JWF SAH 0.0000008756 0.52587 3.22581
13 3AIA SAM 0.000001129 0.54819 3.31754
14 4G9N NGA 0.01315 0.42433 3.4965
15 4NBI D3Y 0.004285 0.41484 3.65854
16 3O7B SAH 0.000004947 0.53543 3.68852
17 5UDS ATP 0.0003389 0.48278 4.11985
18 5F6U 5VK 0.01878 0.40864 4.4586
19 5A7Y SAH 0.00001221 0.56032 4.49438
20 1K0E TRP 0.01173 0.4007 4.49438
21 5H5F SAM 0.00000183 0.52299 4.70085
22 3G6K POP 0.0003095 0.477 4.87013
23 3G6K FAD 0.0003601 0.477 4.87013
24 1MJH ATP 0.002034 0.42716 4.93827
25 2OQ2 A3P 0.0003918 0.45825 5.36398
26 5AHW CMP 0.0001652 0.46335 5.44218
27 2YY8 MTA 0.00002302 0.53185 5.47264
28 2YY8 SAM 0.00000744 0.51837 5.47264
29 2C5S AMP 0.001876 0.45224 5.56901
30 2B6N ALA PRO THR 0.0206 0.41337 5.61798
31 4MCC 21X 0.0003187 0.46981 6.09756
32 5TWJ SAM 0.00000004568 0.58472 6.17284
33 4PIV NDP 0.007981 0.41445 6.36704
34 1P9P SAH 0.00004939 0.49955 6.74157
35 3HGM ATP 0.0007695 0.44551 6.80272
36 4JWJ SAH 0.000005669 0.49564 6.93069
37 1O94 AMP 0.002009 0.42347 7.49064
38 4CNK FAD 0.02008 0.40356 7.86517
39 1T57 FMN 0.001937 0.42993 9.2233
40 3BBD SAH 0.0000004467 0.57264 9.7561
41 3BBH SFG 0.000001559 0.56385 10.2439
42 2WSI FAD 0.0003776 0.43915 11.1111
43 1V2X SAM 0.000000000004211 0.80025 13.4021
44 2CBZ ATP 0.02828 0.40206 13.9241
45 4JAL SAH 0.00000000001738 0.7695 14.9701
46 1MXI SAH 0.0000000000109 0.77819 16.25
47 3RK1 ATP 0.002359 0.40629 16.8539
48 5APG EEM 0.0001547 0.45652 18.9189
49 3GYQ SAM 0.00000003295 0.62883 24.3446
50 3NK7 SAM 0.000000002293 0.6821 24.7191
51 3DCM SAM 0.000000005725 0.66494 25
Pocket No.: 2; Query (leader) PDB : 4CNE; Ligand: SAH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4cne.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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