Receptor
PDB id Resolution Class Description Source Keywords
3MGB 2.04 Å EC: 2.8.2.- TEG 12 TERNARY STRUCTURE COMPLEXED WITH PAP AND THE TEICOPLA AGLYCONE UNCULTURED SOIL BACTERIUM SULFOTRANSFERASE GLYCOPEPTIDE ANTIBIOTIC TRANSFERASE-ANTICOMPLEX
Ref.: CRYSTAL STRUCTURES OF THE GLYCOPEPTIDE SULFOTRANSFE TEG12 IN A COMPLEX WITH THE TEICOPLANIN AGLYCONE. BIOCHEMISTRY V. 49 4159 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:287;
A:288;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CL A:289;
Invalid;
none;
submit data
35.453 Cl [Cl-]
GHP 3MY 3FG GHP GHP OMY 3FG C:387;
D:387;
Valid;
Valid;
none;
none;
submit data
1211.03 n/a Clc1c...
PAP A:286;
B:286;
Valid;
Valid;
none;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MGB 2.04 Å EC: 2.8.2.- TEG 12 TERNARY STRUCTURE COMPLEXED WITH PAP AND THE TEICOPLA AGLYCONE UNCULTURED SOIL BACTERIUM SULFOTRANSFERASE GLYCOPEPTIDE ANTIBIOTIC TRANSFERASE-ANTICOMPLEX
Ref.: CRYSTAL STRUCTURES OF THE GLYCOPEPTIDE SULFOTRANSFE TEG12 IN A COMPLEX WITH THE TEICOPLANIN AGLYCONE. BIOCHEMISTRY V. 49 4159 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3MGB - GHP 3MY 3FG GHP GHP OMY 3FG n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3MG9 - GHP 3MY 3FG GHP GHP OMY 3FG n/a n/a
2 3MGB - GHP 3MY 3FG GHP GHP OMY 3FG n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3MG9 - GHP 3MY 3FG GHP GHP OMY 3FG n/a n/a
2 3MGB - GHP 3MY 3FG GHP GHP OMY 3FG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GHP 3MY 3FG GHP GHP OMY 3FG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GHP 3MY 3FG GHP GHP OMY 3FG 1 1
2 GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.416 0.785714
Ligand no: 2; Ligand: PAP; Similar ligands found: 395
No: Ligand ECFP6 Tc MDL keys Tc
1 PAP 1 1
2 A3P 0.835616 0.985507
3 PPS 0.810127 0.884615
4 3AM 0.72973 0.942857
5 ADP 0.708861 0.985714
6 ATR 0.707317 0.985507
7 7D3 0.683544 0.917808
8 2A5 0.674699 0.931507
9 ATP 0.642857 0.985714
10 HEJ 0.642857 0.985714
11 AQP 0.635294 0.985714
12 5FA 0.635294 0.985714
13 A2D 0.62963 0.957747
14 AP5 0.626506 0.957747
15 B4P 0.626506 0.957747
16 0WD 0.622642 0.907895
17 AN2 0.619048 0.971831
18 A22 0.615385 0.971831
19 DCA 0.614679 0.811765
20 ETB 0.614679 0.821429
21 BA3 0.614458 0.957747
22 7D4 0.611765 0.917808
23 SAP 0.609195 0.932432
24 AGS 0.609195 0.932432
25 COA 0.603604 0.811765
26 0T1 0.603604 0.811765
27 AT4 0.6 0.945205
28 ANP 0.595506 0.958333
29 ACQ 0.595506 0.958333
30 A2P 0.595238 0.971014
31 PUA 0.594595 0.896104
32 6YZ 0.593407 0.958333
33 M33 0.593023 0.944444
34 A 0.592593 0.957143
35 AMP 0.592593 0.957143
36 A A A 0.589474 0.891892
37 COS 0.587719 0.793103
38 30N 0.587719 0.741935
39 CAO 0.587719 0.784091
40 AMX 0.587719 0.821429
41 2AM 0.5875 0.957143
42 A2R 0.586957 0.971831
43 DAT 0.586207 0.917808
44 ACP 0.586207 0.958333
45 SCO 0.582609 0.811765
46 CMX 0.582609 0.811765
47 AV2 0.582418 0.930556
48 APR 0.579545 0.957747
49 AR6 0.579545 0.957747
50 TAT 0.577778 0.945205
51 T99 0.577778 0.945205
52 FCX 0.577586 0.784091
53 FAM 0.577586 0.793103
54 ACO 0.577586 0.784091
55 ATP A A A 0.575758 0.916667
56 APU 0.575472 0.906667
57 7D5 0.575 0.890411
58 AD9 0.573034 0.958333
59 HAX 0.57265 0.793103
60 25L 0.571429 0.971831
61 NMX 0.571429 0.75
62 ADQ 0.568421 0.931507
63 FYN 0.567797 0.811765
64 3KK 0.567797 0.793103
65 A A 0.56701 0.930556
66 SOP 0.563025 0.793103
67 COK 0.563025 0.793103
68 CA6 0.563025 0.71875
69 MCD 0.563025 0.793103
70 OXK 0.563025 0.793103
71 APC 0.561798 0.945205
72 1VU 0.558333 0.784091
73 CO6 0.558333 0.793103
74 CMC 0.558333 0.793103
75 ADX 0.556818 0.860759
76 CA0 0.556818 0.931507
77 NA7 0.556701 0.945205
78 SCD 0.553719 0.811765
79 CAJ 0.553719 0.793103
80 2MC 0.553719 0.758242
81 ABM 0.552941 0.90411
82 MC4 0.552846 0.75
83 50T 0.550562 0.944444
84 IVC 0.54918 0.802326
85 3HC 0.54918 0.802326
86 A1S 0.54918 0.793103
87 BCO 0.54918 0.793103
88 MLC 0.54918 0.793103
89 1HE 0.54918 0.775281
90 ATF 0.548387 0.945205
91 SRA 0.547619 0.905405
92 G3D 0.547368 0.918919
93 3OD 0.545455 0.931507
94 MCA 0.544715 0.784091
95 CAA 0.544715 0.802326
96 YE1 0.544715 0.802326
97 COO 0.544715 0.793103
98 PRX 0.544444 0.88
99 25A 0.541667 0.957747
100 2CP 0.540323 0.784091
101 SCA 0.540323 0.793103
102 AP2 0.54023 0.945205
103 A12 0.54023 0.945205
104 RAB 0.539474 0.830986
105 ADN 0.539474 0.830986
106 XYA 0.539474 0.830986
107 AU1 0.539326 0.958333
108 HGG 0.536 0.793103
109 COF 0.536 0.775281
110 COW 0.536 0.784091
111 1GZ 0.536 0.784091
112 IRC 0.536 0.802326
113 2KQ 0.536 0.775281
114 BYC 0.536 0.793103
115 CA8 0.536 0.71875
116 3CP 0.536 0.793103
117 PAX 0.533898 0.839506
118 BCA 0.531746 0.784091
119 4CA 0.531746 0.784091
120 FAQ 0.531746 0.793103
121 CCQ 0.53125 0.758242
122 00A 0.530612 0.87013
123 OVE 0.529412 0.917808
124 HXC 0.527559 0.775281
125 GRA 0.527559 0.793103
126 3AT 0.526882 0.985714
127 DTP 0.526882 0.917808
128 SRP 0.526316 0.893333
129 OOB 0.525773 0.917808
130 OAD 0.525253 0.931507
131 9X8 0.525253 0.906667
132 TGC 0.523438 0.784091
133 ADP PO3 0.521739 0.929577
134 5AL 0.521277 0.917808
135 A1R 0.520408 0.894737
136 A3R 0.520408 0.894737
137 1CZ 0.51938 0.784091
138 S0N 0.51938 0.793103
139 2NE 0.51938 0.775281
140 CIC 0.51938 0.793103
141 CO8 0.51938 0.775281
142 MAP 0.515464 0.932432
143 MFK 0.515385 0.775281
144 4CO 0.515385 0.784091
145 UCC 0.515385 0.775281
146 DCC 0.515385 0.775281
147 MYA 0.515385 0.775281
148 ST9 0.515385 0.775281
149 0FQ 0.515385 0.793103
150 5F9 0.515385 0.775281
151 DLL 0.515152 0.917808
152 0ET 0.51145 0.775281
153 01A 0.51145 0.758242
154 GAP 0.510638 0.88
155 ADP VO4 0.510417 0.917808
156 VO4 ADP 0.510417 0.917808
157 ADP BMA 0.51 0.905405
158 1CV 0.507576 0.793103
159 CS8 0.507576 0.766667
160 WCA 0.507576 0.775281
161 RBY 0.505376 0.918919
162 ADV 0.505376 0.918919
163 PAJ 0.50505 0.871795
164 AMO 0.50505 0.918919
165 NHM 0.503759 0.775281
166 4KX 0.503759 0.766667
167 UOQ 0.503759 0.775281
168 HDC 0.503759 0.775281
169 NHW 0.503759 0.775281
170 BIS 0.5 0.92
171 HFQ 0.5 0.775281
172 FYA 0.5 0.891892
173 12D 0.5 0.795181
174 MRR 0.5 0.775281
175 FA5 0.5 0.893333
176 ADP ALF 0.5 0.857143
177 MRS 0.5 0.775281
178 ALF ADP 0.5 0.857143
179 YNC 0.496296 0.784091
180 DAK 0.496296 0.766667
181 A C A C 0.495726 0.835443
182 G A A A 0.495652 0.858974
183 3UK 0.49505 0.905405
184 5SV 0.494949 0.835443
185 8QN 0.494949 0.917808
186 V3L 0.494737 0.957747
187 SON 0.494505 0.918919
188 8Z2 0.492647 0.766667
189 A U 0.491071 0.857143
190 DQV 0.490741 0.944444
191 B5V 0.490196 0.893333
192 WAQ 0.490196 0.87013
193 LAD 0.490196 0.848101
194 4AD 0.49 0.906667
195 5N5 0.4875 0.805556
196 7D7 0.487179 0.753425
197 NJP 0.486957 0.932432
198 B5Y 0.485714 0.881579
199 YAP 0.485714 0.881579
200 NHQ 0.485507 0.802326
201 PTJ 0.485437 0.883117
202 NB8 0.485437 0.883117
203 1ZZ 0.485437 0.82716
204 ME8 0.485437 0.82716
205 AHX 0.485149 0.883117
206 U A C C 0.483051 0.846154
207 LMS 0.482759 0.814815
208 A G 0.482759 0.87013
209 NPW 0.482456 0.873418
210 NDP 0.482456 0.907895
211 AFH 0.481481 0.871795
212 5CD 0.481481 0.791667
213 A4D 0.481481 0.805556
214 G5P 0.481481 0.907895
215 9ZD 0.48 0.894737
216 9ZA 0.48 0.894737
217 DDS 0.479167 0.890411
218 U A G G 0.478632 0.87013
219 1HA 0.478571 0.775281
220 UP5 0.477477 0.906667
221 9SN 0.47619 0.858974
222 PR8 0.475728 0.8375
223 G4P 0.475248 0.918919
224 01K 0.475177 0.793103
225 ODP 0.474138 0.896104
226 ITT 0.473118 0.929577
227 G3A 0.472222 0.907895
228 DA 0.47191 0.890411
229 D5M 0.47191 0.890411
230 A3G 0.47191 0.786667
231 COT 0.471831 0.793103
232 F8G 0.471831 0.741935
233 B5M 0.471698 0.881579
234 J7V 0.471545 0.821429
235 TXA 0.471154 0.918919
236 APC G U 0.470588 0.846154
237 DAL AMP 0.47 0.891892
238 48N 0.468468 0.883117
239 PO4 PO4 A A A A PO4 0.466019 0.915493
240 TXP 0.465517 0.907895
241 NZQ 0.465517 0.896104
242 CA3 0.465278 0.793103
243 128 0.464286 0.785714
244 DND 0.464286 0.918919
245 NXX 0.464286 0.918919
246 NAI 0.464286 0.894737
247 EP4 0.464286 0.74026
248 NAX 0.464286 0.860759
249 GTA 0.463636 0.873418
250 4UV 0.462963 0.881579
251 101 0.460674 0.890411
252 6RE 0.460674 0.746835
253 OMR 0.460177 0.839506
254 TYM 0.460177 0.893333
255 LAQ 0.459459 0.82716
256 6AD 0.459184 0.896104
257 M2T 0.458824 0.721519
258 DTA 0.458824 0.773333
259 XNP 0.457627 0.884615
260 139 0.456897 0.860759
261 T5A 0.456897 0.829268
262 4TC 0.45614 0.883117
263 UPA 0.45614 0.894737
264 AP0 0.45614 0.883117
265 U A A U 0.456 0.894737
266 5AD 0.455696 0.732394
267 AOC 0.455556 0.808219
268 GGZ 0.455446 0.835443
269 YLP 0.455357 0.807229
270 4UU 0.454545 0.881579
271 XAH 0.453704 0.82716
272 MTA 0.453488 0.76
273 A4P 0.452174 0.831325
274 NAP 0.451613 0.931507
275 5AS 0.451613 0.767442
276 TXD 0.451327 0.894737
277 6V0 0.451327 0.883117
278 4UW 0.451327 0.848101
279 Y3J 0.451219 0.712329
280 CA5 0.449664 0.758242
281 ZAS 0.449438 0.753247
282 F2R 0.449153 0.851852
283 1DG 0.448 0.907895
284 TAP 0.448 0.894737
285 DG1 0.448 0.907895
286 TXE 0.447368 0.894737
287 7DD 0.446809 0.971429
288 A3S 0.446809 0.797297
289 93P 0.446667 0.784091
290 UCA 0.446667 0.775281
291 NAD 0.445378 0.917808
292 COD 0.445378 0.8
293 NA0 0.444444 0.918919
294 3DH 0.443182 0.76
295 AR6 AR6 0.441441 0.90411
296 GA7 0.441441 0.893333
297 CNA 0.440678 0.918919
298 NEC 0.43956 0.733333
299 MYR AMP 0.439252 0.804878
300 TM1 0.439252 0.783133
301 HFD 0.438776 0.932432
302 A U C C 0.438462 0.835443
303 A3D 0.438017 0.905405
304 A3T 0.4375 0.808219
305 5X8 0.4375 0.75
306 AMP DBH 0.436364 0.88
307 V1N 0.436364 0.90411
308 TYR AMP 0.436364 0.857143
309 A G U 0.43609 0.82716
310 NAE 0.435484 0.881579
311 J7C 0.434783 0.75641
312 AS 0.434783 0.844156
313 7L1 0.433071 0.784091
314 93M 0.432258 0.784091
315 ADJ 0.432203 0.839506
316 YLC 0.431034 0.82716
317 YLB 0.431034 0.807229
318 S4M 0.430108 0.655172
319 JB6 0.429907 0.87013
320 0O2 0.429907 0.918919
321 A5D 0.428571 0.773333
322 OXT 0.428571 0.741935
323 3AD 0.428571 0.816901
324 NVA 2AD 0.428571 0.746835
325 ANZ 0.428571 0.810127
326 ZID 0.428571 0.905405
327 80F 0.42623 0.829268
328 MAO 0.425532 0.746988
329 G5A 0.424242 0.767442
330 DSH 0.423913 0.7125
331 IOT 0.423729 0.819277
332 SFG 0.42268 0.736842
333 2VA 0.42268 0.786667
334 EAD 0.421875 0.860759
335 AHZ 0.421053 0.804878
336 NAQ 0.420635 0.858974
337 3NZ 0.420561 0.769231
338 A G U U 0.42029 0.82716
339 HMG 0.42029 0.761364
340 YLA 0.420168 0.807229
341 A3N 0.419355 0.773333
342 CPA 0.418803 0.814815
343 DZD 0.418033 0.871795
344 CO7 0.41791 0.793103
345 QQY 0.417582 0.826667
346 ACK 0.417582 0.873239
347 103 0.417582 0.849315
348 LPA AMP 0.417391 0.804878
349 ZZB 0.416667 0.783133
350 C1Z 0.416667 0.918919
351 AYB 0.416667 0.797619
352 9K8 0.416667 0.703297
353 BSJ 0.416149 0.766667
354 ARG AMP 0.415929 0.817073
355 7MD 0.415929 0.85
356 GJV 0.414894 0.7375
357 PLM COA 0.414286 0.744444
358 COA PLM 0.414286 0.744444
359 SA8 0.414141 0.695122
360 ZDA 0.414141 0.876712
361 D3Y 0.413462 0.776316
362 TSB 0.413462 0.807229
363 TAD 0.412281 0.871795
364 HDV 0.411765 0.905405
365 A5A 0.411765 0.795181
366 U A 0.41129 0.894737
367 A6D 0.411215 0.710843
368 AF3 ADP 3PG 0.410256 0.825
369 SO8 0.41 0.776316
370 VRT 0.41 0.75641
371 SAH 0.41 0.730769
372 SAI 0.41 0.721519
373 P1H 0.409091 0.839506
374 NDE 0.409091 0.918919
375 SMM 0.407767 0.674419
376 SSA 0.407767 0.788235
377 7MC 0.40678 0.829268
378 QQX 0.406593 0.815789
379 BT5 0.406504 0.819277
380 5TW 0.406061 0.741935
381 4BN 0.406061 0.741935
382 SAM 0.405941 0.678571
383 M24 0.404762 0.8375
384 6FA 0.404412 0.829268
385 IMO 0.404255 0.915493
386 7DT 0.40404 0.971429
387 54H 0.403846 0.776471
388 52H 0.403846 0.767442
389 VMS 0.403846 0.776471
390 NDC 0.402985 0.858974
391 A7D 0.402062 0.763158
392 EEM 0.401961 0.678571
393 5CA 0.4 0.788235
394 8X1 0.4 0.741573
395 53H 0.4 0.767442
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MGB; Ligand: PAP; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3mgb.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1AQU A3P 32.6599
Pocket No.: 2; Query (leader) PDB : 3MGB; Ligand: GHP 3MY 3FG GHP GHP OMY 3FG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3mgb.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3MGB; Ligand: PAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3mgb.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3MGB; Ligand: GHP 3MY 3FG GHP GHP OMY 3FG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3mgb.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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