Receptor
PDB id Resolution Class Description Source Keywords
5JGL 2.28 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF GTMA IN COMPLEX WITH S-ADENOSYLMETHIONI ASPERGILLUS FUMIGATUS ASPERGILLUS FUMIGATUS METHYLTRANSFERASE S-ADENOSYLMETHIONIGLIOTOXIN RESISTANCE TRANSFERASE
Ref.: STRUCTURAL, MECHANISTIC AND FUNCTIONAL INSIGHT INTO GLIOTOXIN BIS-THIOMETHYLATION IN ASPERGILLUS FUMIGA OPEN BIOL V. 7 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SAM A:301;
B:301;
Valid;
Valid;
none;
none;
Kd = 12.48 uM
398.437 C15 H22 N6 O5 S C[S@@...
NA A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JGL 2.28 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF GTMA IN COMPLEX WITH S-ADENOSYLMETHIONI ASPERGILLUS FUMIGATUS ASPERGILLUS FUMIGATUS METHYLTRANSFERASE S-ADENOSYLMETHIONIGLIOTOXIN RESISTANCE TRANSFERASE
Ref.: STRUCTURAL, MECHANISTIC AND FUNCTIONAL INSIGHT INTO GLIOTOXIN BIS-THIOMETHYLATION IN ASPERGILLUS FUMIGA OPEN BIOL V. 7 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 5JGK Kd = 12.6 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 5EGP - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5JGL Kd = 12.48 uM SAM C15 H22 N6 O5 S C[S@@+](CC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 5JGK Kd = 12.6 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 5EGP - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5JGL Kd = 12.48 uM SAM C15 H22 N6 O5 S C[S@@+](CC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 5JGK Kd = 12.6 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 5EGP - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5JGL Kd = 12.48 uM SAM C15 H22 N6 O5 S C[S@@+](CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SAM; Similar ligands found: 192
No: Ligand ECFP6 Tc MDL keys Tc
1 SAM 1 1
2 SMM 0.792683 0.96
3 S4M 0.6875 0.909091
4 S7M 0.670455 0.945946
5 M2T 0.636364 0.878378
6 GEK 0.612903 0.931507
7 SAI 0.571429 0.878378
8 XYA 0.565789 0.773333
9 ADN 0.565789 0.773333
10 RAB 0.565789 0.773333
11 5CD 0.564103 0.783784
12 EP4 0.5625 0.826667
13 SA8 0.56044 0.945205
14 SFG 0.555556 0.875
15 5X8 0.555556 0.888889
16 5N5 0.551282 0.773333
17 A4D 0.544304 0.797297
18 EEM 0.542553 0.945946
19 SAH 0.537634 0.916667
20 DTA 0.536585 0.789474
21 62X 0.535354 0.884615
22 MTA 0.53012 0.875
23 3DH 0.517647 0.849315
24 AMP MG 0.511364 0.710843
25 5AL 0.510417 0.743902
26 VMS 0.510204 0.673913
27 54H 0.510204 0.673913
28 0UM 0.51 0.857143
29 A 0.505747 0.707317
30 AMP 0.505747 0.707317
31 ABM 0.505618 0.753086
32 A5A 0.505155 0.688889
33 DAL AMP 0.50505 0.765432
34 NVA LMS 0.504951 0.725275
35 K15 0.5 0.883117
36 6RE 0.5 0.78481
37 5AD 0.5 0.75
38 SSA 0.5 0.684783
39 SON 0.5 0.746988
40 SRP 0.5 0.746988
41 LSS 0.49505 0.706522
42 CA0 0.494624 0.714286
43 A12 0.494505 0.705882
44 AP2 0.494505 0.705882
45 ME8 0.490385 0.841463
46 5CA 0.49 0.684783
47 TSB 0.49 0.681319
48 53H 0.49 0.666667
49 ACP 0.489362 0.694118
50 5AS 0.48913 0.648936
51 ADP 0.48913 0.690476
52 A2D 0.488889 0.690476
53 J7C 0.488889 0.772152
54 ZAS 0.488636 0.769231
55 8QN 0.485149 0.743902
56 GAP 0.484536 0.73494
57 AN2 0.483871 0.682353
58 A3S 0.483871 0.813333
59 A7D 0.483871 0.851351
60 GJV 0.483516 0.775
61 SRA 0.483146 0.694118
62 LAD 0.480769 0.752941
63 KAA 0.480769 0.698925
64 GSU 0.480769 0.722222
65 AMO 0.480392 0.746988
66 DSZ 0.480392 0.703297
67 52H 0.48 0.666667
68 ADP MG 0.478723 0.702381
69 M33 0.478723 0.722892
70 MAO 0.478261 0.82716
71 BA3 0.478261 0.690476
72 AOC 0.477778 0.776316
73 DSH 0.477778 0.842105
74 NEC 0.477778 0.75
75 SXZ 0.47619 0.894737
76 AHX 0.475728 0.701149
77 Y3J 0.47561 0.706667
78 G5A 0.474227 0.684783
79 A3T 0.473684 0.8
80 ADP BEF 0.473684 0.686047
81 BEF ADP 0.473684 0.686047
82 B4P 0.473118 0.690476
83 AP5 0.473118 0.690476
84 A3N 0.472527 0.766234
85 KB1 0.471698 0.833333
86 LEU LMS 0.471154 0.706522
87 APC 0.46875 0.705882
88 PRX 0.46875 0.73494
89 PAJ 0.466019 0.712644
90 4AD 0.466019 0.759036
91 RBY 0.463918 0.72619
92 ADP PO3 0.463918 0.728395
93 ADV 0.463918 0.72619
94 ADX 0.463158 0.666667
95 MHZ 0.463158 0.82716
96 AU1 0.463158 0.674419
97 YAP 0.462963 0.738095
98 TXA 0.462264 0.72619
99 NB8 0.462264 0.72093
100 A3G 0.461538 0.802632
101 VRT 0.459184 0.842105
102 ATP MG 0.459184 0.702381
103 YSA 0.458716 0.684783
104 XAH 0.458716 0.715909
105 50T 0.458333 0.682353
106 ATP 0.458333 0.690476
107 7D7 0.45679 0.723684
108 ANP MG 0.455446 0.678161
109 KH3 0.455357 0.871795
110 ACQ 0.454545 0.694118
111 AQP 0.453608 0.690476
112 5FA 0.453608 0.690476
113 AR6 0.453608 0.710843
114 APR 0.453608 0.710843
115 NSS 0.451923 0.703297
116 FA5 0.449541 0.746988
117 AGS 0.44898 0.678161
118 SAP 0.44898 0.678161
119 A5D 0.44898 0.789474
120 AD9 0.44898 0.674419
121 PTJ 0.448598 0.72093
122 YLB 0.448276 0.758621
123 YLP 0.447368 0.738636
124 D3Y 0.446602 0.792208
125 ADP ALF 0.445545 0.678161
126 ALF ADP 0.445545 0.678161
127 TYR AMP 0.445455 0.746988
128 MYR AMP 0.444444 0.776471
129 3AM 0.444444 0.674699
130 OAD 0.443396 0.73494
131 2VA 0.443299 0.779221
132 OOB 0.442308 0.722892
133 S8M 0.442308 0.831169
134 ADP VO4 0.441176 0.702381
135 VO4 ADP 0.441176 0.702381
136 ANP 0.44 0.674419
137 TAT 0.44 0.686047
138 WAQ 0.439252 0.75
139 ARG AMP 0.438596 0.727273
140 YLC 0.435897 0.755814
141 AAT 0.435644 0.797468
142 3OD 0.435185 0.73494
143 1ZZ 0.435185 0.755814
144 NVA 2AD 0.434343 0.815789
145 DLL 0.433962 0.722892
146 00A 0.433962 0.689655
147 7MD 0.433628 0.715909
148 ATF 0.431373 0.666667
149 SO8 0.43 0.792208
150 3UK 0.429907 0.714286
151 A6D 0.429907 0.72619
152 5SV 0.428571 0.741176
153 AMP DBH 0.428571 0.714286
154 WSA 0.42735 0.692308
155 TYM 0.42735 0.746988
156 9SN 0.427273 0.681818
157 AHZ 0.426087 0.755814
158 A A 0.425926 0.710843
159 3NZ 0.425926 0.807692
160 P5A 0.425926 0.691489
161 PR8 0.425926 0.744186
162 A1R 0.424528 0.709302
163 2A5 0.424242 0.674419
164 7MC 0.423729 0.719101
165 7D5 0.422222 0.658824
166 FYA 0.422018 0.722892
167 JB6 0.422018 0.709302
168 AYB 0.421488 0.75
169 PLP AAD 0.419355 0.764045
170 A22 0.419048 0.682353
171 MAP 0.419048 0.659091
172 2AM 0.417582 0.666667
173 TAD 0.417391 0.712644
174 A3P 0.416667 0.686747
175 ADP BMA 0.416667 0.714286
176 25A 0.415094 0.690476
177 YLA 0.413223 0.719101
178 ADQ 0.411215 0.694118
179 48N 0.410256 0.72093
180 0XU 0.41 0.824324
181 NAD IBO 0.406504 0.717647
182 7D3 0.40625 0.643678
183 PAP 0.405941 0.678571
184 OVE 0.404255 0.662791
185 4UV 0.403509 0.697674
186 ALF ADP 3PG 0.403361 0.712644
187 AF3 ADP 3PG 0.403361 0.712644
188 LA8 ALF 3PG 0.403361 0.712644
189 3AD 0.402299 0.783784
190 CMP 0.402062 0.691358
191 2BA 0.402062 0.682927
192 7C5 0.4 0.731707
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JGL; Ligand: SAM; Similar sites found: 192
This union binding pocket(no: 1) in the query (biounit: 5jgl.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KAX RHQ 0.02021 0.40345 None
2 5X62 SAH 0.000009893 0.52589 1.38408
3 2AOT SAH 0.000009985 0.53217 1.7301
4 1JQD SAH 0.00005976 0.41297 1.7301
5 2DPM SAM 0.0005557 0.42082 1.76056
6 3DUW SAH 0.002285 0.42696 1.79372
7 3A4T SFG 0.0003259 0.4329 1.82482
8 3OFK SAH 0.001068 0.41278 1.85185
9 1Z3C SA8 0.00002323 0.53357 2.07612
10 2EG5 SAH 0.00001584 0.52982 2.07612
11 4M38 SAH 0.0002023 0.44637 2.07612
12 3PT9 SAH 0.0004971 0.44391 2.07612
13 1TZD ADP 0.02104 0.40722 2.18182
14 4Y2H SAH 0.0003191 0.4933 2.42215
15 4Y2H 49K 0.000363 0.49063 2.42215
16 3TLJ SAH 0.00001273 0.47549 2.42215
17 5JJR SAH 0.000592 0.44144 2.42215
18 4J1Q NDP 0.006921 0.41677 2.42215
19 4BLW SAH 0.000532 0.40641 2.42215
20 3CH6 311 0.02817 0.41528 2.44755
21 3CH6 NAP 0.02817 0.41528 2.44755
22 2PX8 SAH 0.0006024 0.45038 2.60223
23 3BGD SAH 0.0004728 0.4185 2.69231
24 3BGD PM6 0.0006982 0.40197 2.69231
25 3DMH SAM 0.0002265 0.44399 2.76817
26 2CDU FAD 0.02002 0.40467 2.76817
27 3DMH GMP 0.0003201 0.40261 2.76817
28 3GCZ SAM 0.0004947 0.44497 2.83688
29 1IM8 SAI 0.00001833 0.48613 2.86885
30 1QAN SAH 0.00007449 0.45435 2.86885
31 2WA2 SAM 0.0003621 0.45776 2.89855
32 1WY7 SAH 0.000655 0.41917 2.89855
33 3LCC SAH 0.000002895 0.54915 2.97872
34 1NFQ NAI 0.001653 0.45089 3.07692
35 2PWY SAH 0.02617 0.4102 3.10078
36 5THZ SAH 0.000001694 0.57288 3.11419
37 5THY SAH 0.000001186 0.53284 3.11419
38 3TKY SAH 0.0001516 0.47897 3.11419
39 3VC1 SAH 0.0000109 0.47627 3.11419
40 3GRU AMP 0.0009908 0.40992 3.11419
41 4M73 SAH 0.00001285 0.40916 3.11419
42 4M73 M72 0.000007166 0.40905 3.11419
43 3S1S SAH 0.0008731 0.4071 3.11419
44 4Q9N NAI 0.01549 0.40444 3.11419
45 3VYW SAM 0.002896 0.40144 3.11419
46 1TPY SAH 0.0001346 0.4455 3.13589
47 3G89 SAM 0.00001176 0.53573 3.21285
48 2VDV SAM 0.000002991 0.56285 3.25203
49 1U2Z SAH 0.0004227 0.46534 3.46021
50 2P41 SAH 0.000409 0.44776 3.46021
51 1NW5 SAM 0.0008545 0.44583 3.46021
52 2EJU SAH 0.0008515 0.4346 3.46021
53 4O1M NAD 0.01748 0.40079 3.46021
54 5ITV NAI 0.003807 0.43276 3.52941
55 3EVG SAH 0.000353 0.45089 3.63636
56 2AG5 NAD 0.001276 0.45335 3.65854
57 3DXY SAM 0.00007645 0.50485 3.66972
58 5CUQ NSC 0.001158 0.45809 3.74532
59 1RJD SAM 0.00002839 0.51347 3.80623
60 4DMG SAM 0.0008332 0.45637 3.80623
61 1KYZ SAH 0.0005754 0.44899 3.80623
62 3X0D SAH 0.0008305 0.44637 3.80623
63 2PT9 2MH 0.00705 0.42394 3.80623
64 2PT9 S4M 0.006408 0.41542 3.80623
65 1WG8 SAM 0.0001181 0.49217 3.85965
66 1NV8 MEQ 0.00008046 0.41803 3.87324
67 1NV8 SAM 0.00008779 0.41134 3.87324
68 2NXE SAM 0.0004293 0.44598 3.93701
69 4POO SAM 0.0005904 0.46065 4
70 5KXE 6Y2 0.01923 0.40515 4.11523
71 3O7W SAM 0.00003027 0.51699 4.15225
72 3GWZ SAH 0.00005402 0.50552 4.15225
73 3GXO SAH 0.00004493 0.50305 4.15225
74 4ONQ SFG 0.0000692 0.48026 4.15225
75 1G55 SAH 0.00005266 0.47392 4.15225
76 2ZWA SAH 0.00004018 0.46529 4.15225
77 3M6W SAM 0.008229 0.40212 4.15225
78 1V8B NAD 0.02306 0.40174 4.15225
79 5BUK FAD 0.03378 0.40009 4.15225
80 1ZQ9 SAM 0.002125 0.41778 4.21053
81 4ZA2 NAD 0.0155 0.40197 4.34783
82 4AZW SAM 0.00012 0.48345 4.49827
83 1N2X SAM 0.00005062 0.45294 4.49827
84 3A25 SAM 0.002131 0.41791 4.49827
85 2VVM FAD 0.02169 0.40683 4.49827
86 2PXX SAH 0.0000008652 0.54794 4.65116
87 4IWN GEK 0.0000007876 0.51848 4.80349
88 1O5I NAD 0.003023 0.40523 4.81928
89 1BC5 SAH 0.00002009 0.5247 4.83271
90 3G2O SAM 0.0000007677 0.56151 4.84429
91 4DCM SAM 0.0004682 0.44863 4.84429
92 3UCL CYH 0.0451 0.40662 4.84429
93 3UCL NAP 0.04853 0.40662 4.84429
94 3UCL FAD 0.0451 0.40662 4.84429
95 3D3W NAP 0.006113 0.42567 4.91803
96 1PR9 NAP 0.006582 0.42417 4.91803
97 5GT9 NAP 0.00682 0.42101 4.94297
98 1G60 SAM 0.0001301 0.48191 5
99 4FC7 COA 0.003715 0.44557 5.05415
100 4FC7 NAP 0.003715 0.44557 5.05415
101 1AE1 NAP 0.003406 0.43755 5.12821
102 2ZIF SAM 0.00004666 0.47788 5.19031
103 5GWX SAR 0.0001159 0.43042 5.28169
104 5GWX SAM 0.0001159 0.43042 5.28169
105 2A14 SAH 0.0000005109 0.59363 5.32319
106 3GDH SAH 0.00002704 0.4566 5.39419
107 4FZV SAM 0.00005237 0.46919 5.43933
108 3EGV SAH 0.002265 0.42304 5.44218
109 3FZG SAM 0.0000215 0.51732 5.5
110 5THQ NDP 0.01562 0.40306 5.51471
111 3QOX SAH 0.00003069 0.51645 5.53633
112 2UYQ SAM 0.0001691 0.5084 5.53633
113 2JHP SAH 0.002751 0.41936 5.53633
114 1PS9 NAP 0.01262 0.40343 5.53633
115 1KPG SAH 0.0001392 0.44646 5.57491
116 3N8K D1X 0.01035 0.40923 5.81395
117 5M67 NAD 0.02114 0.41402 5.88235
118 5M67 ADE 0.02247 0.41272 5.88235
119 5M67 3D1 0.02785 0.40812 5.88235
120 1KPH SAH 0.0001251 0.44892 5.92335
121 3GU3 SAH 0.0000004466 0.6184 5.98592
122 1IY8 NAD 0.003475 0.4346 5.99251
123 2BZG SAH 0.0002543 0.46681 6.03448
124 2WCU FUC 0.01966 0.40488 6.04027
125 1EJ0 SAM 0.006719 0.40438 6.11111
126 3EGI ADP 0.0003421 0.49309 6.31068
127 3A27 SAM 0.001376 0.42585 6.61765
128 1I1N SAH 0.0001161 0.41782 6.63717
129 3FRH SAH 0.000005896 0.54859 6.71937
130 4XUC 43G 0.001563 0.4546 6.88073
131 4XUC SAM 0.001563 0.4546 6.88073
132 3VSE SAH 0.0009705 0.45328 6.92042
133 2WOX NDP 0.01738 0.40549 6.92042
134 3FUU ADN 0.001461 0.41998 7.01107
135 5K7U SAM 0.002771 0.41372 7.11111
136 5HJM MTA 0.0001593 0.45666 7.26644
137 2WSB NAD 0.01695 0.41199 7.48031
138 1R18 SAH 0.01496 0.42063 7.48899
139 2JJQ SAH 0.0002542 0.47483 7.52941
140 5IL1 SAM 0.001711 0.42225 7.54717
141 2OBF SAH 0.000002093 0.40052 7.61246
142 2OBF F83 0.000002093 0.40052 7.61246
143 4GQB 0XU 0.0134 0.45271 7.95848
144 2YX1 SFG 0.0004671 0.44024 7.95848
145 5FA5 MTA 0.002316 0.42672 7.95848
146 3C6K MTA 0.01082 0.41736 8.13648
147 3C6K SPD 0.01082 0.41736 8.13648
148 2XYQ SAH 0.003615 0.41622 8.19672
149 2HK9 ATR 0.005327 0.42311 8.36364
150 5KOK SAH 0.00001101 0.50333 8.65052
151 4C4A SAH 0.0002298 0.471 8.65052
152 5KOK S9T 0.000005314 0.4245 8.65052
153 5KOK R9T 0.00003594 0.40685 8.65052
154 5M58 SAH 0.00000005541 0.63064 9.13043
155 5MGZ SAH 0.00000007882 0.58861 9.32203
156 5DWQ SFG 0.0002833 0.47503 9.34256
157 5DX0 SFG 0.0004108 0.46953 9.34256
158 5DXA SFG 0.0002373 0.42784 9.34256
159 5DX8 SFG 0.000325 0.42566 9.34256
160 5DX1 SFG 0.0002318 0.41741 9.34256
161 5XLX SAH 0.00009552 0.48546 9.57447
162 1QZZ SAM 0.00006905 0.50066 9.68858
163 1XDS SAM 0.00007183 0.49987 9.68858
164 5XVK SAH 0.0000001119 0.54707 9.85915
165 2YY7 NAD 0.0005554 0.47149 10.0346
166 5FTW SAH 0.000001587 0.52683 10.1562
167 1JG3 ADN 0.0003805 0.44906 10.2128
168 1Q0S SAH 0.0007668 0.45553 10.4247
169 4QTU SAM 0.000002719 0.52929 11.0577
170 3JWH SAH 0.0000001691 0.5713 11.0599
171 1YXM ADE 0.0003424 0.50371 11.0727
172 4UCI SAM 0.0008704 0.42799 11.0727
173 3NDJ SAH 0.001318 0.47112 12.1107
174 3NDJ JHZ 0.001318 0.47112 12.1107
175 3I53 SAH 0.0002831 0.46914 14.1566
176 5MPT SAH 0.0000001792 0.58814 15.917
177 1VE3 SAM 0.0000008107 0.55998 16.7401
178 3Q87 SAM 0.0003589 0.42516 16.8
179 5E1M PRO PRO LYS ARG ILE ALA 0.00002286 0.41066 17.0124
180 5E1M SAH 0.00002286 0.41066 17.0124
181 1LSS NAD 0.001735 0.41015 20
182 2FK8 SAM 0.00005663 0.46775 20.0692
183 1DL5 SAH 0.0006681 0.40048 20.4152
184 1L1E SAH 0.0000748 0.46274 20.5575
185 5E9W SAH 0.00001058 0.501 20.7612
186 4D42 NAP 0.02282 0.41314 21.2766
187 4D42 W0I 0.02282 0.41314 21.2766
188 5E8J SAH 0.00001225 0.53491 22.7273
189 4R6W SAH 0.0001104 0.40262 23.6434
190 2XVM SAH 0.000003229 0.56133 27.6382
191 4OBW SAM 0.000002616 0.53974 28.7938
192 1P1C SAH 0.008018 0.40793 38.6935
Pocket No.: 2; Query (leader) PDB : 5JGL; Ligand: SAM; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 5jgl.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WUW TSU 0.007972 0.43181 None
2 5C2N NAG 0.02459 0.40401 None
3 1JQD HSM 0.0007262 0.40224 1.7301
4 1P77 ATR 0.02618 0.40122 2.94118
5 2Z49 AMG 0.01294 0.41594 3.46021
6 1Z6Z NAP 0.01202 0.40205 3.46021
7 1QO8 FAD 0.01805 0.4065 3.80623
8 1XSE NDP 0.01275 0.4117 5.19031
9 5MW4 5JU 0.0000317 0.41411 5.53633
10 3ABI NAD 0.0003137 0.40105 5.88235
11 3OID NDP 0.01056 0.40815 6.20155
12 2IVF MGD 0.0105 0.41362 7.26644
13 5HJM HSL 0.008693 0.40728 7.26644
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