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 = 0.099 uM 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
Ligand no: 1; Ligand: B5V; Similar ligands found: 319
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 SRP 0.652632 0.921053
17 8LH 0.652632 0.921053
18 ADP 0.651685 0.906667
19 AP5 0.651685 0.932432
20 B4P 0.651685 0.932432
21 AN2 0.644444 0.894737
22 AT4 0.644444 0.871795
23 PAJ 0.642857 0.875
24 AMP 0.639535 0.905405
25 A 0.639535 0.905405
26 M33 0.637363 0.894737
27 ADX 0.637363 0.819277
28 AD9 0.634409 0.883117
29 8QN 0.632653 0.945946
30 FA5 0.631068 0.946667
31 50T 0.630435 0.87013
32 ATP 0.630435 0.906667
33 HEJ 0.630435 0.906667
34 ACP 0.630435 0.883117
35 4AD 0.626263 0.909091
36 AMO 0.626263 0.921053
37 PR8 0.623762 0.864198
38 LAD 0.623762 0.875
39 WAQ 0.623762 0.897436
40 AQP 0.623656 0.906667
41 AR6 0.623656 0.932432
42 APR 0.623656 0.932432
43 5FA 0.623656 0.906667
44 PRX 0.623656 0.858974
45 A12 0.622222 0.871795
46 AP2 0.622222 0.871795
47 45A 0.617977 0.881579
48 ABM 0.617977 0.881579
49 ME8 0.617647 0.853659
50 1ZZ 0.617647 0.853659
51 AGS 0.617021 0.860759
52 SAP 0.617021 0.860759
53 YAP 0.615385 0.96
54 ACQ 0.604167 0.883117
55 ANP 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 TYM 0.580357 0.946667
71 HQG 0.58 0.92
72 A3R 0.578431 0.85
73 4UU 0.577982 0.934211
74 M24 0.575 0.911392
75 ADP MG 0.574468 0.905405
76 SON 0.574468 0.921053
77 A22 0.574257 0.92
78 APC 0.572917 0.871795
79 DQV 0.572727 0.945946
80 3OD 0.571429 0.933333
81 TAT 0.571429 0.871795
82 NAX 0.571429 0.864198
83 T99 0.571429 0.871795
84 OZV 0.568627 0.906667
85 25A 0.568627 0.932432
86 5SV 0.568627 0.817073
87 LAQ 0.567568 0.853659
88 9X8 0.567308 0.884615
89 XAH 0.564815 0.831325
90 ADQ 0.563107 0.933333
91 A1R 0.563107 0.85
92 YLP 0.5625 0.833333
93 AMP DBH 0.559633 0.933333
94 DAL AMP 0.558824 0.92
95 9ZD 0.553398 0.897436
96 9ZA 0.553398 0.897436
97 IOT 0.551724 0.823529
98 ATP MG 0.55102 0.905405
99 ADP PO3 0.55102 0.905405
100 APC MG 0.55102 0.881579
101 AFH 0.54955 0.875
102 YLC 0.547826 0.853659
103 YLB 0.547826 0.833333
104 YLA 0.547009 0.833333
105 TYR AMP 0.545455 0.934211
106 DND 0.54386 0.946667
107 NXX 0.54386 0.946667
108 4UW 0.54386 0.898734
109 BIS 0.542056 0.85
110 AOC 0.537634 0.789474
111 25L 0.537037 0.92
112 48N 0.535088 0.886076
113 LMS 0.532609 0.797619
114 NAI 0.530435 0.897436
115 ADP ALF 0.529412 0.8375
116 AYB 0.529412 0.823529
117 ALF ADP 0.529412 0.8375
118 MAP 0.528846 0.860759
119 G3A 0.526786 0.910256
120 TXE 0.525862 0.897436
121 VO4 ADP 0.524272 0.894737
122 ADP VO4 0.524272 0.894737
123 MYR AMP 0.522936 0.831325
124 GA7 0.522124 0.871795
125 G5P 0.522124 0.910256
126 GTA 0.517544 0.876543
127 TXD 0.517241 0.897436
128 6V0 0.517241 0.886076
129 CNA 0.516667 0.921053
130 BT5 0.516393 0.823529
131 AHZ 0.513043 0.853659
132 OMR 0.512821 0.843373
133 A3D 0.512195 0.933333
134 B1U 0.508929 0.769231
135 ARG AMP 0.508772 0.821429
136 NAD 0.508197 0.945946
137 A A 0.504587 0.906667
138 TAD 0.504348 0.851852
139 DZD 0.504065 0.875
140 5CD 0.5 0.773333
141 YLY 0.5 0.823529
142 9K8 0.5 0.766667
143 ADN 0.5 0.786667
144 XYA 0.5 0.786667
145 G5A 0.5 0.772727
146 N0B 0.5 0.855422
147 5AS 0.5 0.752809
148 RAB 0.5 0.786667
149 T5A 0.495868 0.833333
150 KOY 0.495726 0.891892
151 7MD 0.495652 0.853659
152 ADP BMA 0.495413 0.907895
153 SSA 0.495238 0.772727
154 UP5 0.491525 0.909091
155 4YB 0.491379 0.816092
156 PAP 0.490196 0.893333
157 A3P 0.489796 0.905405
158 5N5 0.488636 0.763158
159 F2R 0.487805 0.833333
160 ATP A A A 0.486726 0.918919
161 8PZ 0.486726 0.793103
162 ATP A 0.486726 0.918919
163 JB6 0.486486 0.873418
164 TSB 0.485981 0.790698
165 A5A 0.485714 0.8
166 NAE 0.484375 0.934211
167 7D5 0.483871 0.820513
168 COD 0.483871 0.784091
169 AMP NAD 0.483871 0.945946
170 ADJ 0.483607 0.843373
171 AP0 0.483333 0.8625
172 4TC 0.483333 0.886076
173 UPA 0.483333 0.897436
174 7MC 0.483333 0.833333
175 A4D 0.483146 0.763158
176 LPA AMP 0.483051 0.831325
177 NAQ 0.48062 0.910256
178 2A5 0.480392 0.835443
179 7D3 0.479592 0.822785
180 A4P 0.479339 0.813953
181 DTA 0.478261 0.779221
182 ZID 0.476923 0.959459
183 52H 0.476636 0.772727
184 54H 0.476636 0.781609
185 VMS 0.476636 0.781609
186 80F 0.47619 0.855422
187 PPS 0.47619 0.797619
188 ATR 0.475728 0.88
189 7D4 0.475248 0.822785
190 ITT 0.475248 0.88
191 3AM 0.473684 0.866667
192 NVA LMS 0.472727 0.747253
193 5CA 0.472222 0.772727
194 53H 0.472222 0.772727
195 8X1 0.472222 0.747253
196 139 0.471545 0.864198
197 H1Q 0.470588 0.868421
198 AR6 AR6 0.470085 0.932432
199 EAD 0.469697 0.864198
200 YSA 0.469565 0.813953
201 J7C 0.469388 0.719512
202 EP4 0.467391 0.725
203 NDE 0.466667 0.946667
204 P5A 0.464286 0.73913
205 6RE 0.463918 0.710843
206 LSS 0.463636 0.755556
207 NSS 0.463636 0.772727
208 DSZ 0.463636 0.793103
209 3DH 0.463158 0.74359
210 A2R 0.462963 0.92
211 AF3 ADP 3PG 0.46281 0.851852
212 M2T 0.462366 0.707317
213 6AD 0.462264 0.829268
214 A5D 0.461538 0.779221
215 BTX 0.460317 0.811765
216 A2P 0.46 0.891892
217 NDC 0.459854 0.910256
218 MTA 0.457447 0.74359
219 5X8 0.456311 0.779221
220 SFG 0.456311 0.766234
221 P1H 0.455882 0.843373
222 LEU LMS 0.455357 0.747253
223 A3N 0.454545 0.734177
224 ZAS 0.453608 0.7375
225 V3L 0.45283 0.932432
226 GSU 0.451327 0.793103
227 KAA 0.451327 0.747253
228 WSA 0.45082 0.802326
229 GJV 0.45 0.702381
230 NAJ PZO 0.449612 0.8625
231 7C5 0.449153 0.857143
232 NPW 0.448 0.853659
233 SA8 0.447619 0.722892
234 ARU 0.446429 0.785714
235 MAO 0.445545 0.732558
236 2NE 0.444444 0.8
237 JSQ 0.443396 0.860759
238 HFD 0.443396 0.860759
239 SMM 0.440367 0.701149
240 IMO 0.44 0.891892
241 3AT 0.439252 0.881579
242 649 0.439024 0.777778
243 0WD 0.4375 0.886076
244 G A A A 0.4375 0.886076
245 NO7 0.436364 0.848101
246 S4M 0.435644 0.644444
247 6MZ 0.435644 0.868421
248 8Q2 0.435484 0.786517
249 EEM 0.435185 0.705882
250 OZP 0.434426 0.765432
251 N6P 0.433628 0.878378
252 2AM 0.43299 0.855263
253 MHZ 0.432692 0.674157
254 2SA 0.431193 0.896104
255 A3G 0.43 0.769231
256 DSH 0.43 0.698795
257 NEC 0.43 0.717949
258 SAI 0.429907 0.75
259 SAH 0.429907 0.759494
260 NA7 0.429825 0.871795
261 A6D 0.429825 0.717647
262 NJP 0.429688 0.934211
263 6FA 0.429577 0.878049
264 FB0 0.428571 0.758242
265 V1N 0.428571 0.932432
266 A G 0.426357 0.897436
267 4TA 0.426357 0.821429
268 J4G 0.426087 0.909091
269 SAM 0.425926 0.705882
270 NAJ PYZ 0.425373 0.821429
271 0UM 0.424779 0.714286
272 U A G G 0.423077 0.897436
273 AAT 0.422018 0.682353
274 62F 0.421769 0.876543
275 LQJ 0.420168 0.906667
276 OVE 0.42 0.822785
277 ODP 0.418605 0.875
278 AV2 0.418182 0.833333
279 AVV 0.415929 0.839506
280 GEK 0.415929 0.753086
281 DAT 0.415094 0.822785
282 S7M 0.414414 0.705882
283 NDP 0.414062 0.886076
284 DCA 0.413534 0.775281
285 F2N 0.412903 0.806818
286 DTP 0.412844 0.822785
287 FNK 0.412162 0.797753
288 5AD 0.411111 0.716216
289 ANZ 0.409836 0.792683
290 A3S 0.409524 0.779221
291 A7D 0.409524 0.746835
292 P5F 0.409091 0.837209
293 Z5A 0.408759 0.793103
294 62X 0.408696 0.681818
295 AMZ 0.408163 0.88
296 C2R 0.408163 0.893333
297 GGZ 0.40708 0.77381
298 7D7 0.406593 0.714286
299 U A 0.406015 0.897436
300 SLU 0.406015 0.804598
301 NA0 0.405797 0.921053
302 9JJ 0.405229 0.9
303 A A A 0.405172 0.87013
304 K15 0.405172 0.697674
305 N37 0.404762 0.772152
306 NHD 0.40458 0.945946
307 71V 0.403846 0.82716
308 6C6 0.40367 0.825
309 6K6 0.403509 0.868421
310 FDA 0.402778 0.825581
311 N5O 0.401961 0.734177
312 DA 0.401961 0.820513
313 D5M 0.401961 0.820513
314 A3T 0.401869 0.789474
315 F0P 0.401575 0.765432
316 NAP 0.40146 0.933333
317 TXP 0.4 0.886076
318 6IA 0.4 0.785714
319 NZQ 0.4 0.875
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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