Receptor
PDB id Resolution Class Description Source Keywords
5WM6 2 Å EC: 6.-.-.- CRYSTAL STRUCTURE OF CAHJ IN COMPLEX WITH BENZOYL ADENYLATE STREPTOMYCES GANDOCAENSIS LIGASE ADENYLATION DOMAIN PEPTIDE SYNTHETASE.
Ref.: A DEFINED AND FLEXIBLE POCKET EXPLAINS ARYL SUBSTRA PROMISCUITY OF THE CAHUITAMYCIN STARTER UNIT-ACTIVA ENZYME CAHJ. CHEMBIOCHEM V. 19 1595 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:603;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
OOB A:601;
 Valid;
 none;
 submit data
451.327 C17 H18 N5 O8 P c1ccc...
ACT A:602;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WM2 1.55 Å EC: 6.-.-.- CRYSTAL STRUCTURE OF CAHJ IN COMPLEX WITH SALICYLIC ACID AND STREPTOMYCES GANDOCAENSIS LIGASE ADENYLATION DOMAIN PEPTIDE SYNTHETASE
Ref.: A DEFINED AND FLEXIBLE POCKET EXPLAINS ARYL SUBSTRA PROMISCUITY OF THE CAHUITAMYCIN STARTER UNIT-ACTIVA ENZYME CAHJ. CHEMBIOCHEM V. 19 1595 2018
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5WM2 - SAL C7 H6 O3 c1ccc(c(c1....
2 5WM3 - B5V C17 H18 N5 O9 P c1ccc(c(c1....
3 5WM7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 5WM6 - OOB C17 H18 N5 O8 P c1ccc(cc1)....
5 5WM5 - B5Y C18 H20 N5 O9 P Cc1ccc(c(c....
6 5WM4 - B5M C18 H20 N5 O9 P Cc1cccc(c1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5WM2 - SAL C7 H6 O3 c1ccc(c(c1....
2 5WM3 - B5V C17 H18 N5 O9 P c1ccc(c(c1....
3 5WM7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 5WM6 - OOB C17 H18 N5 O8 P c1ccc(cc1)....
5 5WM5 - B5Y C18 H20 N5 O9 P Cc1ccc(c(c....
6 5WM4 - B5M C18 H20 N5 O9 P Cc1cccc(c1....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3O84 Kd = 58 nM HTJ C19 H14 N4 O2 c1ccc(cc1)....
2 3O83 - IXN C31 H43 N9 O8 S CCCCCCCCCC....
3 5WM2 - SAL C7 H6 O3 c1ccc(c(c1....
4 5WM3 - B5V C17 H18 N5 O9 P c1ccc(c(c1....
5 5WM7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 5WM6 - OOB C17 H18 N5 O8 P c1ccc(cc1)....
7 5WM5 - B5Y C18 H20 N5 O9 P Cc1ccc(c(c....
8 5WM4 - B5M C18 H20 N5 O9 P Cc1cccc(c1....
9 1MDB - AMP DBH n/a n/a
10 6IYK Ki = 50 nM B1U C17 H17 N7 O9 S c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OOB; Similar ligands found: 375
No: Ligand ECFP6 Tc MDL keys Tc
1 OOB 1 1
2 00A 0.816092 0.946667
3 3UK 0.747253 0.986111
4 CA0 0.746988 0.958904
5 B5V 0.73913 0.972603
6 KG4 0.738095 0.958904
7 DLL 0.736264 1
8 8LE 0.715909 0.933333
9 A2D 0.707317 0.958333
10 8LQ 0.703297 0.945946
11 QA7 0.703297 0.933333
12 9SN 0.697917 0.934211
13 5AL 0.696629 0.972222
14 FA5 0.690722 0.972603
15 B5M 0.690722 0.959459
16 BA3 0.690476 0.958333
17 ADP 0.682353 0.931507
18 AP5 0.682353 0.958333
19 B4P 0.682353 0.958333
20 SRP 0.681319 0.945946
21 8LH 0.681319 0.945946
22 AN2 0.674419 0.918919
23 AT4 0.674419 0.894737
24 B5Y 0.673469 0.959459
25 AMP 0.670732 0.930556
26 A 0.670732 0.930556
27 WAQ 0.666667 0.921053
28 M33 0.666667 0.918919
29 ADX 0.666667 0.839506
30 AD9 0.662921 0.906667
31 1ZZ 0.659794 0.875
32 8QN 0.659574 0.972222
33 50T 0.659091 0.893333
34 ACP 0.659091 0.906667
35 HEJ 0.659091 0.931507
36 ATP 0.659091 0.931507
37 PAJ 0.652632 0.897436
38 4AD 0.652632 0.933333
39 AMO 0.652632 0.945946
40 AQP 0.651685 0.931507
41 APR 0.651685 0.958333
42 AR6 0.651685 0.958333
43 5FA 0.651685 0.931507
44 PRX 0.651685 0.881579
45 45A 0.647059 0.905405
46 ABM 0.647059 0.905405
47 AGS 0.644444 0.883117
48 TXA 0.642857 0.945946
49 FYA 0.642857 0.918919
50 AMP MG 0.642857 0.916667
51 M24 0.637168 0.910256
52 LAD 0.632653 0.897436
53 PR8 0.632653 0.886076
54 AP2 0.632184 0.894737
55 A12 0.632184 0.894737
56 ACQ 0.630435 0.906667
57 ANP 0.630435 0.906667
58 PTJ 0.626263 0.909091
59 NB8 0.626263 0.909091
60 ME8 0.626263 0.875
61 V2G 0.623656 0.909091
62 SRA 0.623529 0.881579
63 OAD 0.622449 0.958904
64 ATF 0.617021 0.894737
65 GAP 0.612903 0.932432
66 AHX 0.612245 0.884615
67 4UV 0.61165 0.959459
68 AU1 0.611111 0.906667
69 6YZ 0.610526 0.906667
70 3OD 0.61 0.958904
71 DQV 0.609524 0.972222
72 OZV 0.608247 0.931507
73 HQG 0.604167 0.945205
74 LAQ 0.603774 0.875
75 ADQ 0.602041 0.958904
76 TYM 0.601852 0.972603
77 ADP MG 0.6 0.930556
78 ADP BEF 0.6 0.930556
79 SON 0.6 0.945946
80 A22 0.597938 0.945205
81 APC 0.597826 0.894737
82 TAT 0.595745 0.894737
83 T99 0.595745 0.894737
84 DND 0.592593 0.972603
85 25A 0.591837 0.958333
86 5SV 0.591837 0.8375
87 APC MG 0.591398 0.905405
88 RBY 0.591398 0.92
89 ADV 0.591398 0.92
90 9X8 0.59 0.907895
91 A3R 0.585859 0.871795
92 A1R 0.585859 0.871795
93 4UU 0.584906 0.959459
94 DAL AMP 0.581633 0.945205
95 JNT 0.58 0.906667
96 9ZA 0.575758 0.921053
97 9ZD 0.575758 0.921053
98 ATP MG 0.574468 0.930556
99 ADP PO3 0.574468 0.930556
100 XAH 0.571429 0.851852
101 IOT 0.571429 0.843373
102 YLP 0.568807 0.853659
103 BEF ADP 0.568421 0.905405
104 4UW 0.563636 0.922078
105 BIS 0.563107 0.871795
106 AOC 0.561798 0.810811
107 CNA 0.561404 0.945946
108 25L 0.557692 0.945205
109 MYR AMP 0.557692 0.851852
110 LMS 0.556818 0.817073
111 YLB 0.553571 0.853659
112 YLC 0.553571 0.875
113 YLA 0.552632 0.853659
114 NAD 0.551724 0.972222
115 ANP MG 0.55102 0.918919
116 VO4 ADP 0.55102 0.906667
117 ALF ADP 0.55102 0.858974
118 MAP 0.55 0.883117
119 NAX 0.54955 0.886076
120 KMQ 0.54717 0.92
121 DZD 0.547009 0.897436
122 BT5 0.547009 0.843373
123 G3A 0.546296 0.909091
124 TXE 0.544643 0.921053
125 OMR 0.544643 0.864198
126 A3D 0.542373 0.958904
127 G5P 0.541284 0.909091
128 48N 0.540541 0.909091
129 AMP NAD 0.538462 0.972222
130 AMP DBH 0.537037 0.906667
131 TXD 0.535714 0.921053
132 NAI 0.535714 0.921053
133 6V0 0.535714 0.909091
134 AYB 0.534483 0.843373
135 9K8 0.533333 0.764045
136 8PZ 0.53271 0.811765
137 ADP BMA 0.528846 0.932432
138 AFH 0.527273 0.897436
139 GA7 0.527273 0.894737
140 A3P 0.526882 0.930556
141 NAD TDB 0.526316 0.958333
142 L3W 0.526316 0.92
143 NAD IBO 0.526316 0.958333
144 PAP 0.525773 0.917808
145 ADN 0.52439 0.808219
146 XYA 0.52439 0.808219
147 RAB 0.52439 0.808219
148 5CD 0.52381 0.794521
149 GTA 0.522523 0.875
150 5AS 0.521277 0.770115
151 G5A 0.520408 0.790698
152 SSA 0.514852 0.790698
153 ARG AMP 0.513514 0.841463
154 LPA AMP 0.513274 0.851852
155 T5A 0.512821 0.853659
156 D4F 0.512195 0.898734
157 5N5 0.511905 0.783784
158 3AM 0.511111 0.890411
159 A5D 0.510204 0.8
160 PPS 0.51 0.817073
161 TAD 0.508929 0.873418
162 UP5 0.508772 0.933333
163 A4D 0.505882 0.783784
164 A5A 0.504951 0.819277
165 TSB 0.504854 0.809524
166 JB6 0.504673 0.896104
167 ATP A A A 0.504587 0.944444
168 ATP A 0.504587 0.944444
169 F2R 0.504202 0.853659
170 80F 0.504132 0.876543
171 YLY 0.504065 0.843373
172 N0B 0.504 0.876543
173 ZID 0.504 0.958904
174 7MD 0.5 0.875
175 UPA 0.5 0.921053
176 2A5 0.5 0.857143
177 AP0 0.5 0.884615
178 COD 0.5 0.802326
179 4TC 0.5 0.909091
180 DTA 0.5 0.8
181 NAQ 0.496 0.909091
182 A4P 0.495726 0.833333
183 54H 0.495146 0.8
184 VMS 0.495146 0.8
185 52H 0.495146 0.790698
186 ATR 0.494949 0.90411
187 AHZ 0.491228 0.851852
188 53H 0.490385 0.790698
189 5CA 0.490385 0.790698
190 8X1 0.490385 0.764045
191 H1Q 0.489796 0.891892
192 7D5 0.488889 0.842105
193 EP4 0.488636 0.74359
194 NAE 0.488 0.933333
195 139 0.487395 0.886076
196 ADJ 0.487395 0.864198
197 AR6 AR6 0.486726 0.958333
198 B1U 0.486486 0.766667
199 LEU LMS 0.485981 0.761364
200 V47 0.485437 0.847222
201 EAD 0.484375 0.886076
202 7D3 0.484211 0.844156
203 6RE 0.483871 0.728395
204 3DH 0.483516 0.763158
205 M2T 0.483146 0.725
206 P5A 0.481481 0.755556
207 DSZ 0.481132 0.811765
208 NSS 0.481132 0.790698
209 LSS 0.481132 0.772727
210 A2R 0.480769 0.945205
211 6AD 0.480392 0.85
212 7D4 0.479592 0.844156
213 ITT 0.479592 0.878378
214 A2P 0.479167 0.916667
215 ALF ADP 3PG 0.478632 0.873418
216 649 0.478632 0.775281
217 AF3 ADP 3PG 0.478632 0.873418
218 MTA 0.477778 0.763158
219 NVA LMS 0.476636 0.764045
220 BTX 0.47541 0.831325
221 5X8 0.474747 0.8
222 7MC 0.474576 0.853659
223 KOY 0.474138 0.864865
224 A3N 0.473684 0.753247
225 J7C 0.473684 0.7375
226 YSA 0.473214 0.811765
227 QXP 0.471698 0.776471
228 NWW 0.471264 0.75
229 V3L 0.470588 0.958333
230 P1H 0.469697 0.864198
231 NDE 0.469697 0.945946
232 4YB 0.469565 0.813953
233 GSU 0.46789 0.811765
234 R2V 0.46789 0.776471
235 KAA 0.46789 0.764045
236 WSA 0.466102 0.821429
237 SA8 0.465347 0.740741
238 NAJ PZO 0.464 0.884615
239 MAO 0.463918 0.75
240 NDC 0.462687 0.909091
241 HFD 0.460784 0.883117
242 JSQ 0.460784 0.883117
243 SAI 0.460784 0.769231
244 SFG 0.46 0.786667
245 IMO 0.458333 0.890411
246 ZAS 0.457447 0.75641
247 J4G 0.454545 0.933333
248 S4M 0.453608 0.659091
249 6MZ 0.453608 0.891892
250 GJV 0.453608 0.719512
251 NO7 0.45283 0.87013
252 7C5 0.452174 0.855263
253 2AM 0.451613 0.878378
254 0WD 0.451613 0.909091
255 K3K 0.451327 0.792208
256 8Q2 0.45 0.784091
257 ARU 0.449541 0.804878
258 NEC 0.447917 0.736842
259 DSH 0.447917 0.716049
260 A3G 0.447917 0.789474
261 SAH 0.446602 0.779221
262 O02 0.446602 0.860759
263 38V 0.446154 0.875
264 CUU 0.445545 0.905405
265 A6D 0.445455 0.73494
266 NA7 0.445455 0.894737
267 QXG 0.445455 0.767442
268 NJP 0.443548 0.933333
269 V1N 0.443478 0.958333
270 K3E 0.443478 0.782051
271 SMM 0.443396 0.717647
272 F2N 0.442953 0.804598
273 3AT 0.442308 0.905405
274 SAM 0.442308 0.722892
275 FB0 0.441176 0.775281
276 C2R 0.44086 0.891892
277 4TA 0.44 0.841463
278 NAD BBN 0.439716 0.853659
279 NAJ PYZ 0.438462 0.841463
280 EEM 0.438095 0.722892
281 OVE 0.4375 0.844156
282 DCA 0.4375 0.793103
283 OZP 0.436975 0.78481
284 N6P 0.436364 0.902778
285 MHZ 0.435644 0.689655
286 9JJ 0.435374 0.875
287 NAP 0.435115 0.958904
288 LQJ 0.434783 0.931507
289 AV2 0.433962 0.855263
290 2SA 0.433962 0.92
291 NAD CJ3 0.433566 0.823529
292 TAP 0.431818 0.896104
293 DAT 0.431373 0.844156
294 AVV 0.431193 0.860759
295 GEK 0.431193 0.772152
296 5AD 0.430233 0.736111
297 S7M 0.429907 0.722892
298 NA0 0.428571 0.945946
299 BYC 0.428571 0.795455
300 DTP 0.428571 0.844156
301 NHD 0.428571 0.945205
302 NPW 0.427419 0.875
303 0UM 0.427273 0.731707
304 A3S 0.425743 0.8
305 A7D 0.425743 0.766234
306 AMZ 0.425532 0.878378
307 K2R 0.424779 0.918919
308 AAT 0.424528 0.698795
309 FNK 0.423611 0.795455
310 GGZ 0.422018 0.792683
311 PGS 0.421569 0.825
312 NWQ 0.421053 0.72973
313 KB1 0.421053 0.753086
314 ODP 0.420635 0.897436
315 KXW 0.420168 0.7625
316 71V 0.42 0.848101
317 6C6 0.419048 0.846154
318 N01 0.418605 0.945205
319 N5O 0.418367 0.753247
320 6K6 0.418182 0.891892
321 A3T 0.417476 0.810811
322 Q2V 0.416 0.753086
323 NDP 0.416 0.909091
324 FAQ 0.415493 0.795455
325 ETB 0.415385 0.802326
326 6IA 0.415094 0.804878
327 F0P 0.414634 0.78481
328 Q2M 0.414634 0.722892
329 FDA 0.414286 0.823529
330 0FQ 0.413793 0.795455
331 TXP 0.412698 0.909091
332 NZQ 0.412698 0.897436
333 FA9 0.411765 0.853659
334 7DD 0.411765 0.917808
335 6FA 0.411348 0.853659
336 APU 0.41129 0.907895
337 Y3J 0.411111 0.716216
338 NFD 0.410853 0.921053
339 62X 0.410714 0.697674
340 P5F 0.410596 0.835294
341 DG1 0.410448 0.909091
342 Z5A 0.410448 0.811765
343 1DG 0.410448 0.909091
344 N5A 0.41 0.727273
345 7D7 0.409091 0.733333
346 COA 0.409091 0.793103
347 0T1 0.409091 0.793103
348 KY5 0.408696 0.7375
349 K15 0.40708 0.714286
350 PO4 PO4 A A A A PO4 0.40708 0.916667
351 N37 0.406504 0.792208
352 FAJ 0.406452 0.843373
353 Q2P 0.40625 0.72619
354 FAD 0.405594 0.864198
355 FAS 0.405594 0.864198
356 SFD 0.405594 0.744681
357 62F 0.40411 0.851852
358 D5M 0.40404 0.842105
359 DA 0.40404 0.842105
360 Q34 0.403226 0.72619
361 AIR 0.402174 0.863014
362 NIA 0.402062 0.790123
363 NX8 0.401869 0.728395
364 RGT 0.401709 0.92
365 2MC 0.4 0.741935
366 7DT 0.4 0.917808
367 ANZ 0.4 0.790123
368 30N 0.4 0.726316
369 O05 0.4 0.811765
370 FAI 0.4 0.878378
371 COS 0.4 0.775281
372 SXZ 0.4 0.743902
373 AMX 0.4 0.802326
374 CAO 0.4 0.766667
375 AAM 0.4 0.930556
Similar Ligands (3D)
Ligand no: 1; Ligand: OOB; Similar ligands found: 1
No: Ligand Similarity coefficient
1 DZ4 0.8666
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5WM2; Ligand: SAL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5wm2.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5WM2; Ligand: AMP; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 5wm2.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6IJB AMP 39.8887
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