Receptor
PDB id Resolution Class Description Source Keywords
2WR8 1.77 Å NON-ENZYME: OTHER STRUCTURE OF PYROCOCCUS HORIKOSHII SAM HYDROXIDE ADENOSYLTRANSFERASE IN COMPLEX WITH SAH PYROCOCCUS HORIKOSHII TRANSFERASE SAM SAM HYDROXIDE ADENOSYLTRANSFERASE (DUF-62)WATER ACTIVATION
Ref.: MECHANISTIC INSIGHTS INTO WATER ACTIVATION IN SAM H ADENOSYLTRANSFERASE (DUF-62). CHEMBIOCHEM V. 10 2455 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SAH A:1257;
Valid;
none;
Ki = 3.6 uM
384.411 C14 H20 N6 O5 S c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WR8 1.77 Å NON-ENZYME: OTHER STRUCTURE OF PYROCOCCUS HORIKOSHII SAM HYDROXIDE ADENOSYLTRANSFERASE IN COMPLEX WITH SAH PYROCOCCUS HORIKOSHII TRANSFERASE SAM SAM HYDROXIDE ADENOSYLTRANSFERASE (DUF-62)WATER ACTIVATION
Ref.: MECHANISTIC INSIGHTS INTO WATER ACTIVATION IN SAM H ADENOSYLTRANSFERASE (DUF-62). CHEMBIOCHEM V. 10 2455 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2WR8 Ki = 3.6 uM 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 1068 families.
1 2WR8 Ki = 3.6 uM 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 922 families.
1 2WR8 Ki = 3.6 uM 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 : 2WR8; Ligand: SAH; Similar sites found: 113
This union binding pocket(no: 1) in the query (biounit: 2wr8.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.02238 0.4488 None
2 1LNX URI 0.0137 0.41621 None
3 1MXI SAH 0.00288 0.41473 1.25
4 1C1L GAL BGC 0.02463 0.41925 1.45985
5 3RK0 AMP 0.013 0.40452 1.68776
6 4MOB ADP 0.0007065 0.44375 1.9305
7 1SS4 GSH 0.003724 0.50307 1.96078
8 1SS4 CIT 0.04015 0.4281 1.96078
9 1RYI GOA 0.02028 0.45026 2.3166
10 1Y42 TYR 0.0166 0.41247 2.3166
11 3E5P PPI 0.01049 0.47268 2.7027
12 4M5P MLA 0.02285 0.44018 2.7027
13 2EB5 OXL 0.02036 0.41799 2.7027
14 3L6R MLI 0.03678 0.41056 2.7027
15 4GO7 THR 0.01344 0.40788 3
16 2BZ1 TAU 0.00009735 0.5857 3.06122
17 3K3G MMU 0.00009494 0.51618 3.0888
18 2DWU DGL 0.008846 0.41996 3.0888
19 1GPJ CIT 0.02103 0.41732 3.0888
20 2RCN GDP 0.01807 0.40245 3.0888
21 1PX8 XYP 0.03778 0.40057 3.0888
22 4K30 NLG 0.005885 0.43259 3.125
23 4IXW IXW 0.01809 0.40648 3.14961
24 2Q37 3AL 0.03648 0.40128 3.31492
25 4B9E FAH 0.0004832 0.50335 3.4749
26 1O9U ADZ 0.001405 0.49747 3.4749
27 2ZWS PLM 0.006492 0.4801 3.4749
28 3L24 GOA 0.01241 0.4472 3.4749
29 1RZM E4P 0.02435 0.4195 3.4749
30 4C2G ALA ALA ALA ALA 0.01146 0.41509 3.4749
31 1WKL ADP 0.001376 0.42648 3.64964
32 3F81 STT 0.0123 0.44742 3.82514
33 3GTD MLI 0.004506 0.44327 3.861
34 1V5F TPP 0.002339 0.42798 3.861
35 1V5F FAD 0.002339 0.42798 3.861
36 4GLW NMN 0.01001 0.41583 3.861
37 2Q1A 2KT 0.02908 0.41056 3.861
38 4G28 0W8 0.008245 0.42128 3.92157
39 1QO0 BMD 0.01169 0.42952 4.08163
40 3S9K CIT 0.001345 0.53548 4.23729
41 1Y75 NAG 0.01992 0.40466 4.23729
42 1XX4 BAM 0.008616 0.42771 4.2471
43 4KCT PYR 0.01485 0.4102 4.2471
44 3LTW HLZ 0.04535 0.40123 4.2471
45 2Y6P CTP 0.01039 0.41258 4.2735
46 1ZJ6 G3D 0.007741 0.41373 4.27807
47 1G8S MET 0.02267 0.41576 4.34783
48 1OGD RIP 0.01302 0.4172 4.58015
49 2OG2 MLI 0.03708 0.4091 4.6332
50 3NGU ADP 0.002861 0.42689 4.63576
51 4JCA CIT 0.01045 0.4591 4.79042
52 4RJK PYR 0.01581 0.43488 5.01931
53 2B7N NTM 0.01032 0.42669 5.01931
54 1V6A TRE 0.02472 0.40915 5.01931
55 2HVK TBA 0.00341 0.45497 5.02283
56 1WRA PC 0.001751 0.47587 5.40541
57 2NZ2 ASP 0.0007722 0.47184 5.40541
58 3ZPG 5GP 0.03697 0.4218 5.40541
59 2ZJ5 ADP 0.03438 0.40248 5.40541
60 4HZO COA 0.02888 0.40167 5.40541
61 3EJ0 11X 0.001312 0.46469 5.61225
62 3I8T LBT 0.004383 0.43829 6.09756
63 2A0S BIO 0.0002054 0.43725 6.11111
64 3QV9 QV7 0.007346 0.4335 6.17761
65 4F8L GAL 0.006612 0.47964 6.2069
66 1UW1 ADP 0.01074 0.4259 6.25
67 2WGC SIA GAL BGC 0.008375 0.47368 6.43275
68 1A8S PPI 0.001752 0.4425 6.56371
69 4W6Z ETF 0.01569 0.43505 6.56371
70 3E81 SLB 0.01014 0.42706 6.70732
71 1Z44 NPO 0.03356 0.43848 6.94981
72 3P7I P7I 0.02959 0.40118 6.94981
73 2BOI MFU 0.006023 0.43214 7.07965
74 3NOJ PYR 0.0005575 0.48147 7.14286
75 1RN8 DUP 0.002308 0.40273 7.23684
76 1NXJ GLV 0.0007724 0.46568 7.65027
77 1NXJ TLA 0.002086 0.42586 7.65027
78 4COQ SAN 0.01767 0.42094 7.69231
79 1A5Z OXM 0.003117 0.47095 7.72201
80 1H16 PYR 0.01929 0.43043 7.72201
81 3BY8 MLT 0.01057 0.43743 7.74648
82 1SC3 MLI 0.0344 0.41747 7.86517
83 1GU3 BGC BGC BGC BGC BGC 0.007733 0.4273 8.05369
84 2ZO9 MLI 0.001254 0.4485 8.10811
85 2GN2 C5P 0.001275 0.43184 8.10811
86 1TV5 ORO 0.003529 0.41716 8.10811
87 3CXQ GLP 0.02573 0.40834 8.15217
88 3TKA CTN 0.005948 0.48735 8.49421
89 3MAG 3MA 0.02112 0.4421 8.49421
90 3TKA SAM 0.001313 0.41952 8.49421
91 1TH8 ADP 0.02031 0.40031 8.62069
92 4WVH ASP HIS ASP ALA HIS ALA 0.01204 0.41415 8.88031
93 2HFK E4H 0.0243 0.40504 8.88031
94 3QDY CBS 0.0405 0.40847 9.09091
95 1JH7 UVC 0.03794 0.40048 9.52381
96 3UEC ALA ARG TPO LYS 0.03163 0.41383 9.58904
97 2Z48 NGA 0.02249 0.4103 9.65251
98 3VCA PRO 0.0005209 0.4828 10.4247
99 2ZQO NGA 0.02205 0.4103 10.7692
100 1GJW GLC 0.02562 0.4184 10.8108
101 4C81 CDP 0.002877 0.40936 10.8696
102 3SCH TB6 0.008709 0.43561 11.1111
103 2NCD ADP 0.02037 0.41305 11.583
104 3KPE TM3 0.001838 0.46772 11.7647
105 3PLN U5P 0.01432 0.41535 11.9691
106 4E1M TQ2 0.01978 0.40079 12.6506
107 1FNZ A2G 0.001786 0.41137 12.6582
108 1KNM LAT 0.003722 0.45179 14.6154
109 3CH5 GDP 0.005234 0.42067 15.3846
110 1NU4 MLA 0.02128 0.4419 27.8351
111 2XD9 XD9 0.0003793 0.45195 28.1437
112 2V7T SAH 0.003301 0.40563 44.0154
113 2Q6K ADN 0.00002421 0.50232 45.5598
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