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Receptor
PDB id Resolution Class Description Source Keywords
3AFH 2 Å EC: 6.1.1.17 CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA NONDISCRIMINATING G TRNA SYNTHETASE IN COMPLEX WITH A GLUTAMYL-AMP ANALOG THERMOTOGA MARITIMA PROTEIN-SUBSTRATE COMPLEX NON-DISCRIMINATING GLUTAMYL-TRNA SYNTHETASE AMINOACYL-TRNA SYNTHETASE ATP-BINDING LIGASENUCLEOTIDE-BINDING PROTEIN BIOSYNTHESIS
Ref.: STRUCTURE OF NONDISCRIMINATING GLUTAMYL-TRNA SYNTHE THERMOTOGA MARITIMA ACTA CRYSTALLOGR.,SECT.D V. 66 813 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSU A:2001;
Valid;
none;
submit data
475.434 C15 H21 N7 O9 S c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AFH 2 Å EC: 6.1.1.17 CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA NONDISCRIMINATING G TRNA SYNTHETASE IN COMPLEX WITH A GLUTAMYL-AMP ANALOG THERMOTOGA MARITIMA PROTEIN-SUBSTRATE COMPLEX NON-DISCRIMINATING GLUTAMYL-TRNA SYNTHETASE AMINOACYL-TRNA SYNTHETASE ATP-BINDING LIGASENUCLEOTIDE-BINDING PROTEIN BIOSYNTHESIS
Ref.: STRUCTURE OF NONDISCRIMINATING GLUTAMYL-TRNA SYNTHE THERMOTOGA MARITIMA ACTA CRYSTALLOGR.,SECT.D V. 66 813 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3AFH - GSU C15 H21 N7 O9 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 3AFH - GSU C15 H21 N7 O9 S c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AFH - GSU C15 H21 N7 O9 S c1nc(c2c(n....
2 2CUZ - GLU C5 H9 N O4 C(CC(=O)O)....
3 1N75 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 1J09 - GLU C5 H9 N O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GSU; Similar ligands found: 229
No: Ligand ECFP6 Tc MDL keys Tc
1 GSU 1 1
2 DSZ 0.808989 0.97619
3 SSA 0.804598 0.952941
4 KAA 0.802198 0.942529
5 5CA 0.786517 0.952941
6 LSS 0.769231 0.931035
7 A5A 0.752809 0.940476
8 54H 0.736264 0.918605
9 VMS 0.736264 0.918605
10 53H 0.728261 0.908046
11 TSB 0.728261 0.929412
12 YSA 0.72449 0.952941
13 52H 0.717391 0.908046
14 NVA LMS 0.705263 0.942529
15 NSS 0.694737 0.952941
16 G5A 0.681319 0.952941
17 LEU LMS 0.680412 0.920455
18 WSA 0.654206 0.964286
19 8X1 0.639175 0.942529
20 5AS 0.633333 0.886364
21 8PZ 0.631068 0.952941
22 P5A 0.607843 0.931818
23 LMS 0.602273 0.939759
24 4YB 0.587156 0.976471
25 8Q2 0.575221 0.920455
26 649 0.566372 0.931818
27 SON 0.557895 0.813953
28 XAH 0.550459 0.8
29 5X8 0.546392 0.75
30 AHX 0.542857 0.806818
31 CA0 0.536082 0.802326
32 5AL 0.534653 0.811765
33 AMO 0.533333 0.835294
34 SLU 0.532787 0.897727
35 A 0.532609 0.776471
36 AMP 0.532609 0.776471
37 SAH 0.53 0.752941
38 SRP 0.524272 0.835294
39 7MD 0.522124 0.820225
40 AOC 0.521277 0.697674
41 ADX 0.520408 0.894118
42 SA8 0.52 0.7
43 WAQ 0.518519 0.816092
44 ABM 0.515789 0.758621
45 A2D 0.515789 0.77907
46 SFG 0.515152 0.738095
47 SRA 0.510638 0.802326
48 AN2 0.510204 0.790698
49 AP2 0.505155 0.772727
50 BA3 0.505155 0.77907
51 A12 0.505155 0.772727
52 AU1 0.50505 0.781609
53 LAD 0.504587 0.818182
54 RAB 0.5 0.694118
55 ME8 0.5 0.820225
56 B4P 0.5 0.77907
57 ADP 0.5 0.77907
58 ADN 0.5 0.694118
59 NB8 0.5 0.827586
60 5CD 0.5 0.682353
61 TXA 0.5 0.793103
62 AP5 0.5 0.77907
63 SAI 0.5 0.724138
64 XYA 0.5 0.694118
65 9ZA 0.495327 0.795455
66 8QN 0.495327 0.811765
67 9ZD 0.495327 0.795455
68 S7M 0.495238 0.722222
69 GAP 0.495146 0.781609
70 AT4 0.494949 0.793103
71 3DH 0.494624 0.678161
72 EEM 0.490385 0.684783
73 M33 0.49 0.770115
74 5N5 0.488636 0.674419
75 YAP 0.486726 0.825581
76 DAL AMP 0.485981 0.790698
77 HEJ 0.485149 0.77907
78 50T 0.485149 0.75
79 ATP 0.485149 0.77907
80 ACP 0.485149 0.781609
81 A4D 0.483146 0.694118
82 SMM 0.481132 0.717391
83 SAM 0.480769 0.722222
84 ANP 0.480769 0.781609
85 AR6 0.480392 0.8
86 5FA 0.480392 0.77907
87 APR 0.480392 0.8
88 AQP 0.480392 0.77907
89 APC 0.480392 0.772727
90 PRX 0.480392 0.761364
91 DTA 0.478261 0.709302
92 4AD 0.477064 0.825581
93 A1R 0.477064 0.775281
94 PAJ 0.477064 0.758242
95 0UM 0.477064 0.692308
96 ADV 0.475728 0.793103
97 AGS 0.475728 0.804598
98 ADP PO3 0.475728 0.776471
99 RBY 0.475728 0.793103
100 SAP 0.475728 0.804598
101 AD9 0.475728 0.761364
102 FA5 0.473684 0.835294
103 9K8 0.473214 0.778947
104 DLL 0.472727 0.811765
105 ADP ALF 0.471698 0.725275
106 ALF ADP 0.471698 0.725275
107 7MC 0.471074 0.802198
108 YLB 0.471074 0.782609
109 YLP 0.470588 0.782609
110 KB1 0.469027 0.692308
111 3UK 0.468468 0.802326
112 K15 0.468468 0.677419
113 OOB 0.46789 0.811765
114 EP4 0.467391 0.644444
115 ACQ 0.466667 0.781609
116 T99 0.466667 0.793103
117 TAT 0.466667 0.793103
118 A7D 0.465347 0.72093
119 A3S 0.465347 0.729412
120 9SN 0.464912 0.766667
121 PR8 0.464286 0.808989
122 F2R 0.464 0.782609
123 6RE 0.463918 0.688889
124 M2T 0.462366 0.666667
125 1ZZ 0.460177 0.76087
126 SXZ 0.460177 0.722222
127 PTJ 0.460177 0.766667
128 FYA 0.460177 0.790698
129 00A 0.459459 0.775281
130 62X 0.459459 0.663158
131 YLC 0.459016 0.8
132 A22 0.458716 0.770115
133 MAP 0.458716 0.764045
134 48N 0.458333 0.786517
135 ATF 0.457944 0.752809
136 ARG AMP 0.457627 0.771739
137 MTA 0.457447 0.678161
138 VRT 0.457143 0.715909
139 MYR AMP 0.45614 0.741935
140 ADP BMA 0.455357 0.761364
141 OAD 0.455357 0.802326
142 25A 0.454545 0.77907
143 A3N 0.454545 0.651685
144 J7C 0.454545 0.696629
145 6YZ 0.453704 0.781609
146 VO4 ADP 0.453704 0.770115
147 ADP VO4 0.453704 0.770115
148 ZAS 0.453608 0.693182
149 AMP DBH 0.452991 0.741573
150 TYR AMP 0.452991 0.804598
151 IOT 0.451613 0.774194
152 B5V 0.451327 0.793103
153 TYM 0.45082 0.835294
154 ADQ 0.45045 0.781609
155 GJV 0.45 0.681319
156 7C5 0.449153 0.719101
157 YLA 0.448 0.782609
158 3OD 0.447368 0.802326
159 AYB 0.444444 0.774194
160 DSH 0.444444 0.696629
161 NXX 0.442623 0.793103
162 DND 0.442623 0.793103
163 9X8 0.442478 0.804598
164 A3T 0.442308 0.697674
165 TAD 0.441667 0.777778
166 S8M 0.441441 0.747126
167 5SV 0.441441 0.728261
168 LAQ 0.438017 0.8
169 COD 0.4375 0.757895
170 A3R 0.4375 0.775281
171 B5Y 0.435897 0.784091
172 B5M 0.435897 0.784091
173 S4M 0.435644 0.663158
174 BIS 0.434783 0.755556
175 JB6 0.434783 0.816092
176 LPA AMP 0.434426 0.78022
177 D3Y 0.432432 0.712644
178 YLY 0.431818 0.774194
179 MAO 0.431373 0.728261
180 25L 0.431034 0.770115
181 A3G 0.43 0.72093
182 NEC 0.43 0.636364
183 KH3 0.429752 0.670213
184 GEK 0.428571 0.767442
185 4UV 0.428571 0.784091
186 OMR 0.427419 0.752688
187 TXE 0.427419 0.755556
188 5AD 0.426966 0.630952
189 3NZ 0.426087 0.707865
190 A A 0.426087 0.758621
191 AAT 0.422018 0.681319
192 EO7 0.421569 0.896552
193 4UU 0.421488 0.784091
194 GA7 0.421488 0.752809
195 80F 0.419847 0.782609
196 6V0 0.419355 0.747253
197 TXD 0.419355 0.755556
198 NAI 0.419355 0.755556
199 NAX 0.419355 0.788889
200 MHZ 0.419048 0.673684
201 DQV 0.418033 0.790698
202 SO8 0.416667 0.674157
203 AF3 ADP 3PG 0.416 0.758242
204 2VA 0.415094 0.681818
205 AHZ 0.414634 0.76087
206 3AM 0.414141 0.744186
207 ATP A A A 0.411765 0.767442
208 N0B 0.411765 0.782609
209 AFH 0.409836 0.758242
210 AR6 AR6 0.409836 0.77907
211 Y3J 0.408602 0.616279
212 7D5 0.408163 0.707865
213 4UW 0.408 0.758242
214 NVA 2AD 0.407407 0.707865
215 A5D 0.407407 0.709302
216 7D7 0.406593 0.632184
217 GTA 0.406504 0.723404
218 2SA 0.405405 0.813953
219 NAD 0.40458 0.790698
220 AMP NAD 0.40458 0.790698
221 A2P 0.403846 0.764706
222 A3P 0.403846 0.776471
223 T5A 0.403101 0.744681
224 594 0.402985 0.852632
225 G3A 0.401639 0.747253
226 F0P 0.401575 0.719101
227 BT5 0.401515 0.793478
228 BS5 0.4 0.819149
229 CNA 0.4 0.793103
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AFH; Ligand: GSU; Similar sites found with APoc: 113
This union binding pocket(no: 1) in the query (biounit: 3afh.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5O0Z 9GB None
2 3GDN FAD 1.02459
3 1V59 FAD 1.04603
4 1ZK7 FAD 1.07066
5 2GKS ADP 1.22951
6 4NRT 2NG 1.22951
7 4Z24 FAD 1.43443
8 1GPE FAD 1.63934
9 4CP8 MLI 1.64271
10 2NZ5 226 1.69492
11 4MAF ADX 1.73267
12 1KQN NAD 1.79211
13 4GID 0GH 1.80412
14 5Y0Q APC 1.84332
15 3KFL ME8 1.84426
16 1PFY MSP 2.04918
17 5XET ME8 2.04918
18 6F97 FAD 2.04918
19 1NAA 6FA 2.04918
20 1NAA ABL 2.04918
21 4YNU FAD 2.04918
22 3MBC NAP 2.04918
23 4M0R 644 2.11082
24 5Y0T TAT 2.11765
25 5YBL AKG 2.2293
26 5DT6 GLU 2.24719
27 6CI9 F3V 2.3166
28 6CI9 NAP 2.3166
29 3HQ9 OXL 2.31884
30 3C8Z 5CA 2.41546
31 3ZIU LSS 2.45902
32 1UH4 GLC GLC GLC GLC GLC GLC 2.45902
33 1R6T TYM 2.51572
34 4YHB FAD 2.5641
35 2QTR NXX 2.6455
36 5HSA FAS 2.66393
37 4C2C ALA ALA ALA 2.69058
38 4MOP 2H5 2.86885
39 1H74 ILE 3.04054
40 3B8I OXL 3.13589
41 5A5W GUO 3.16206
42 3ITJ FAD 3.25444
43 1K4M NAD 3.28639
44 4NTC FAD 3.58209
45 2D3Y DU 3.65297
46 2VNI A2P 3.67647
47 2VNI FAD 3.67647
48 4TVD BGC 3.68852
49 3HQP FDP 3.68852
50 5Y0N ATP 3.68852
51 5NUE NAD 3.91566
52 5YKT PMP 4.33839
53 3QX9 ATP 4.34783
54 1JZS MRC 4.5082
55 5AE2 FAD 4.5082
56 5AE2 FYC 4.5082
57 2X3F APC 4.5614
58 1OBD AMP 4.57516
59 5FJN FAD 4.60526
60 5FJN BE2 4.60526
61 2Q4W FAD 4.71311
62 1KZL CRM 4.80769
63 4P86 5GP 4.91803
64 2F9W PAU 5.16605
65 2H29 DND 5.29101
66 1O6B ADP 5.32544
67 5V49 8WA 5.32787
68 4C3Y ANB 5.32787
69 4C3Y FAD 5.32787
70 1R6U TYM 5.49199
71 5O0B 9FE 5.55556
72 4OUE IPT 5.75693
73 6GEH FAD 5.85938
74 3COW 52H 5.98007
75 3QFA FAD 6.03448
76 5LLT DND 6.10329
77 4J56 FAD 6.14035
78 4KOT CE3 6.17284
79 6CHP F0Y 6.21118
80 1COY FAD 6.35246
81 1JIL 485 6.42857
82 1V47 ADX 6.59026
83 4G0P U5P 6.80272
84 1RZM E4P 6.80473
85 4NAT 2W5 6.875
86 1LOJ URI 6.89655
87 6H3O FAD 6.96721
88 4UP3 FAD 7.00637
89 1N1D C2G 7.75194
90 1YUM NCN 7.85124
91 4U60 SIA GAL NGA 7.85714
92 1YID ATP 8.54701
93 2X1L ADN 8.60656
94 2V0C LEU LMS 8.81148
95 5N5U AMP 8.9172
96 5X3D 7XL 9.375
97 1WQ1 AF3 9.63855
98 4N14 WR7 10.1911
99 4J75 TYM 10.2689
100 2PID YSA 10.3933
101 5ZDK ATP 10.6557
102 2HQM FAD 10.856
103 4G6I RS3 11.4286
104 5DK4 5BX 12.462
105 5DK4 ATP 12.462
106 1HSK FAD 12.8834
107 1PVC ILE SER GLU VAL 13.2353
108 1RJW ETF 14.7493
109 4DYG MES 15.5738
110 4YDX TCE 16.4179
111 3EXS 5RP 17.1946
112 3ND6 ATP 26.3158
113 4A91 GLU 46.3087
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