Receptor
PDB id Resolution Class Description Source Keywords
5WM3 1.68 Å EC: 6.-.-.- CRYSTAL STRUCTURE OF CAHJ IN COMPLEX WITH SALICYL 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
GOL A:607;
A:606;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:602;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
B5V A:601;
Valid;
none;
submit data
467.327 C17 H18 N5 O9 P c1ccc...
ACT A:605;
A:603;
A:604;
Invalid;
Invalid;
Invalid;
none;
none;
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: B5V; Similar ligands found: 338
No: Ligand ECFP6 Tc MDL keys Tc
1 B5V 1 1
2 3UK 0.811111 0.986301
3 B5Y 0.75 0.986486
4 OOB 0.73913 0.972603
5 B5M 0.731959 0.986486
6 CA0 0.712644 0.933333
7 KG4 0.704545 0.933333
8 9SN 0.704082 0.935065
9 00A 0.6875 0.922078
10 8LE 0.684783 0.909091
11 A2D 0.674419 0.932432
12 DLL 0.670103 0.972603
13 5AL 0.666667 0.945946
14 BA3 0.659091 0.932432
15 8LQ 0.65625 0.921053
16 8LH 0.652632 0.921053
17 SRP 0.652632 0.921053
18 AP5 0.651685 0.932432
19 B4P 0.651685 0.932432
20 ADP 0.651685 0.906667
21 AT4 0.644444 0.871795
22 AN2 0.644444 0.894737
23 PAJ 0.642857 0.875
24 A 0.639535 0.905405
25 AMP 0.639535 0.905405
26 QA7 0.639175 0.909091
27 ADX 0.637363 0.819277
28 M33 0.637363 0.894737
29 AD9 0.634409 0.883117
30 8QN 0.632653 0.945946
31 FA5 0.631068 0.946667
32 HEJ 0.630435 0.906667
33 50T 0.630435 0.87013
34 ACP 0.630435 0.883117
35 ATP 0.630435 0.906667
36 4AD 0.626263 0.909091
37 AMO 0.626263 0.921053
38 PR8 0.623762 0.864198
39 LAD 0.623762 0.875
40 WAQ 0.623762 0.897436
41 PRX 0.623656 0.858974
42 AR6 0.623656 0.932432
43 APR 0.623656 0.932432
44 5FA 0.623656 0.906667
45 AQP 0.623656 0.906667
46 A12 0.622222 0.871795
47 AP2 0.622222 0.871795
48 ABM 0.617977 0.881579
49 45A 0.617977 0.881579
50 ME8 0.617647 0.853659
51 1ZZ 0.617647 0.853659
52 AGS 0.617021 0.860759
53 AMP MG 0.613636 0.891892
54 ANP 0.604167 0.883117
55 ACQ 0.604167 0.883117
56 AHX 0.60396 0.8625
57 NB8 0.601942 0.886076
58 TXA 0.601942 0.921053
59 PTJ 0.601942 0.886076
60 SRA 0.595506 0.858974
61 ATF 0.591837 0.871795
62 4UV 0.588785 0.934211
63 GAP 0.587629 0.907895
64 FYA 0.586538 0.894737
65 6YZ 0.585859 0.883117
66 AU1 0.585106 0.883117
67 RBY 0.583333 0.896104
68 ADV 0.583333 0.896104
69 OAD 0.582524 0.933333
70 V2G 0.581633 0.886076
71 TYM 0.580357 0.946667
72 HQG 0.58 0.92
73 A3R 0.578431 0.85
74 4UU 0.577982 0.934211
75 M24 0.575 0.911392
76 ADP BEF 0.574468 0.905405
77 SON 0.574468 0.921053
78 ADP MG 0.574468 0.905405
79 A22 0.574257 0.92
80 APC 0.572917 0.871795
81 DQV 0.572727 0.945946
82 TAT 0.571429 0.871795
83 NAX 0.571429 0.864198
84 T99 0.571429 0.871795
85 3OD 0.571429 0.933333
86 5SV 0.568627 0.817073
87 25A 0.568627 0.932432
88 OZV 0.568627 0.906667
89 LAQ 0.567568 0.853659
90 9X8 0.567308 0.884615
91 XAH 0.564815 0.831325
92 A1R 0.563107 0.85
93 ADQ 0.563107 0.933333
94 YLP 0.5625 0.833333
95 AMP DBH 0.559633 0.933333
96 DAL AMP 0.558824 0.92
97 JNT 0.557692 0.883117
98 9ZA 0.553398 0.897436
99 9ZD 0.553398 0.897436
100 IOT 0.551724 0.823529
101 ADP PO3 0.55102 0.905405
102 APC MG 0.55102 0.881579
103 ATP MG 0.55102 0.905405
104 AFH 0.54955 0.875
105 YLB 0.547826 0.833333
106 YLC 0.547826 0.853659
107 YLA 0.547009 0.833333
108 BEF ADP 0.545455 0.881579
109 DND 0.54386 0.946667
110 4UW 0.54386 0.898734
111 BIS 0.542056 0.85
112 AOC 0.537634 0.789474
113 25L 0.537037 0.92
114 48N 0.535088 0.886076
115 LMS 0.532609 0.797619
116 NAI 0.530435 0.897436
117 ANP MG 0.529412 0.894737
118 VO4 ADP 0.529412 0.883117
119 AYB 0.529412 0.823529
120 ALF ADP 0.529412 0.8375
121 MAP 0.528846 0.860759
122 KMQ 0.527273 0.896104
123 G3A 0.526786 0.910256
124 TXE 0.525862 0.897436
125 MYR AMP 0.522936 0.831325
126 G5P 0.522124 0.910256
127 GA7 0.522124 0.871795
128 GTA 0.517544 0.876543
129 TXD 0.517241 0.897436
130 6V0 0.517241 0.886076
131 CNA 0.516667 0.921053
132 BT5 0.516393 0.823529
133 AHZ 0.513043 0.853659
134 OMR 0.512821 0.843373
135 A3D 0.512195 0.933333
136 B1U 0.508929 0.769231
137 ARG AMP 0.508772 0.821429
138 L3W 0.508475 0.896104
139 NAD 0.508197 0.945946
140 D4F 0.507937 0.9
141 TAD 0.504348 0.851852
142 DZD 0.504065 0.875
143 RAB 0.5 0.786667
144 XYA 0.5 0.786667
145 5CD 0.5 0.773333
146 ADN 0.5 0.786667
147 N0B 0.5 0.855422
148 9K8 0.5 0.766667
149 5AS 0.5 0.752809
150 YLY 0.5 0.823529
151 G5A 0.5 0.772727
152 T5A 0.495868 0.833333
153 KOY 0.495726 0.891892
154 7MD 0.495652 0.853659
155 ADP BMA 0.495413 0.907895
156 QXG 0.495413 0.790698
157 QXP 0.495327 0.77907
158 SSA 0.495238 0.772727
159 UP5 0.491525 0.909091
160 4YB 0.491379 0.816092
161 PAP 0.490196 0.893333
162 A3P 0.489796 0.905405
163 5N5 0.488636 0.763158
164 F2R 0.487805 0.833333
165 ATP A 0.486726 0.918919
166 8PZ 0.486726 0.793103
167 ATP A A A 0.486726 0.918919
168 JB6 0.486486 0.873418
169 TSB 0.485981 0.790698
170 A5A 0.485714 0.8
171 NAE 0.484375 0.934211
172 7D5 0.483871 0.820513
173 COD 0.483871 0.784091
174 AMP NAD 0.483871 0.945946
175 ADJ 0.483607 0.843373
176 UPA 0.483333 0.897436
177 NAD TDB 0.483333 0.932432
178 NAD IBO 0.483333 0.932432
179 7MC 0.483333 0.833333
180 AP0 0.483333 0.8625
181 4TC 0.483333 0.886076
182 A4D 0.483146 0.763158
183 LPA AMP 0.483051 0.831325
184 NAQ 0.48062 0.910256
185 2A5 0.480392 0.835443
186 7D3 0.479592 0.822785
187 A4P 0.479339 0.813953
188 DTA 0.478261 0.779221
189 ZID 0.476923 0.959459
190 54H 0.476636 0.781609
191 VMS 0.476636 0.781609
192 52H 0.476636 0.772727
193 PPS 0.47619 0.797619
194 80F 0.47619 0.855422
195 ATR 0.475728 0.88
196 7D4 0.475248 0.822785
197 ITT 0.475248 0.88
198 3AM 0.473684 0.866667
199 NVA LMS 0.472727 0.747253
200 5CA 0.472222 0.772727
201 8X1 0.472222 0.747253
202 53H 0.472222 0.772727
203 139 0.471545 0.864198
204 H1Q 0.470588 0.868421
205 AR6 AR6 0.470085 0.932432
206 EAD 0.469697 0.864198
207 YSA 0.469565 0.813953
208 J7C 0.469388 0.719512
209 EP4 0.467391 0.725
210 NDE 0.466667 0.946667
211 P5A 0.464286 0.73913
212 6RE 0.463918 0.710843
213 NSS 0.463636 0.772727
214 DSZ 0.463636 0.793103
215 LSS 0.463636 0.755556
216 3DH 0.463158 0.74359
217 A2R 0.462963 0.92
218 ALF ADP 3PG 0.46281 0.851852
219 AF3 ADP 3PG 0.46281 0.851852
220 M2T 0.462366 0.707317
221 6AD 0.462264 0.829268
222 A5D 0.461538 0.779221
223 BTX 0.460317 0.811765
224 A2P 0.46 0.891892
225 NDC 0.459854 0.910256
226 MTA 0.457447 0.74359
227 5X8 0.456311 0.779221
228 SFG 0.456311 0.766234
229 P1H 0.455882 0.843373
230 LEU LMS 0.455357 0.744444
231 A3N 0.454545 0.734177
232 V47 0.453704 0.824324
233 ZAS 0.453608 0.7375
234 V3L 0.45283 0.932432
235 GSU 0.451327 0.793103
236 R2V 0.451327 0.77907
237 KAA 0.451327 0.747253
238 WSA 0.45082 0.802326
239 NWW 0.450549 0.72973
240 GJV 0.45 0.702381
241 NAJ PZO 0.449612 0.8625
242 7C5 0.449153 0.857143
243 NPW 0.448 0.853659
244 SA8 0.447619 0.722892
245 ARU 0.446429 0.785714
246 MAO 0.445545 0.732558
247 2NE 0.444444 0.8
248 HFD 0.443396 0.860759
249 JSQ 0.443396 0.860759
250 O02 0.443396 0.839506
251 CUU 0.442308 0.881579
252 SMM 0.440367 0.701149
253 IMO 0.44 0.891892
254 3AT 0.439252 0.881579
255 649 0.439024 0.777778
256 0WD 0.4375 0.886076
257 NO7 0.436364 0.848101
258 S4M 0.435644 0.644444
259 6MZ 0.435644 0.868421
260 8Q2 0.435484 0.786517
261 EEM 0.435185 0.705882
262 OZP 0.434426 0.765432
263 N6P 0.433628 0.878378
264 2AM 0.43299 0.855263
265 38V 0.432836 0.876543
266 MHZ 0.432692 0.674157
267 2SA 0.431193 0.896104
268 A3G 0.43 0.769231
269 DSH 0.43 0.698795
270 NEC 0.43 0.717949
271 SAI 0.429907 0.75
272 SAH 0.429907 0.759494
273 NA7 0.429825 0.871795
274 A6D 0.429825 0.717647
275 NJP 0.429688 0.934211
276 6FA 0.429577 0.878049
277 FB0 0.428571 0.758242
278 V1N 0.428571 0.932432
279 4TA 0.426357 0.821429
280 J4G 0.426087 0.909091
281 SAM 0.425926 0.705882
282 NAJ PYZ 0.425373 0.821429
283 0UM 0.424779 0.714286
284 K3K 0.423729 0.794872
285 K2R 0.422414 0.894737
286 AAT 0.422018 0.682353
287 62F 0.421769 0.876543
288 LQJ 0.420168 0.906667
289 OVE 0.42 0.822785
290 ODP 0.418605 0.875
291 AV2 0.418182 0.833333
292 KXW 0.418033 0.743902
293 NAD BBN 0.417808 0.855422
294 K3E 0.416667 0.78481
295 GEK 0.415929 0.753086
296 AVV 0.415929 0.839506
297 DAT 0.415094 0.822785
298 S7M 0.414414 0.705882
299 NDP 0.414062 0.886076
300 DCA 0.413534 0.775281
301 F2N 0.412903 0.806818
302 DTP 0.412844 0.822785
303 NAD CJ3 0.412162 0.825581
304 FNK 0.412162 0.797753
305 5AD 0.411111 0.716216
306 ANZ 0.409836 0.792683
307 A3S 0.409524 0.779221
308 A7D 0.409524 0.746835
309 P5F 0.409091 0.837209
310 Z5A 0.408759 0.793103
311 62X 0.408696 0.681818
312 AMZ 0.408163 0.88
313 C2R 0.408163 0.893333
314 KY2 0.40708 0.686047
315 GGZ 0.40708 0.77381
316 KY5 0.40678 0.719512
317 7D7 0.406593 0.714286
318 SLU 0.406015 0.804598
319 NA0 0.405797 0.921053
320 9JJ 0.405229 0.9
321 K15 0.405172 0.697674
322 N37 0.404762 0.772152
323 NHD 0.40458 0.945946
324 NWQ 0.40404 0.710526
325 71V 0.403846 0.82716
326 6C6 0.40367 0.825
327 6K6 0.403509 0.868421
328 FDA 0.402778 0.825581
329 N5O 0.401961 0.734177
330 D5M 0.401961 0.820513
331 DA 0.401961 0.820513
332 A3T 0.401869 0.789474
333 F0P 0.401575 0.765432
334 NAP 0.40146 0.933333
335 6IA 0.4 0.785714
336 TXP 0.4 0.886076
337 KYB 0.4 0.686047
338 NZQ 0.4 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: B5V; Similar ligands found: 1
No: Ligand Similarity coefficient
1 DZ4 0.8842
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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