Receptor
PDB id Resolution Class Description Source Keywords
5WM4 1.78 Å EC: 6.-.-.- CRYSTAL STRUCTURE OF CAHJ IN COMPLEX WITH 6-METHYLSALICYL AD 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
ACT A:606;
A:605;
A:607;
A:608;
A:603;
A:604;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
MG A:602;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
GOL A:610;
A:609;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
B5M A:601;
 Valid;
 none;
 submit data
481.353 C18 H20 N5 O9 P Cc1cc...
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: B5M; Similar ligands found: 324
No: Ligand ECFP6 Tc MDL keys Tc
1 B5M 1 1
2 B5V 0.731959 0.986486
3 9SN 0.727273 0.923077
4 OOB 0.690722 0.959459
5 3UK 0.686869 0.972973
6 B5Y 0.686275 1
7 CA0 0.681319 0.921053
8 KG4 0.673913 0.921053
9 00A 0.66 0.910256
10 5AL 0.65625 0.959459
11 8LE 0.65625 0.922078
12 8LQ 0.646465 0.934211
13 QA7 0.646465 0.922078
14 A2D 0.644444 0.92
15 8LH 0.642857 0.934211
16 PAJ 0.633663 0.8875
17 PRX 0.631579 0.871795
18 BA3 0.630435 0.92
19 M33 0.62766 0.907895
20 DLL 0.627451 0.959459
21 SRP 0.626263 0.909091
22 8QN 0.623762 0.959459
23 B4P 0.623656 0.92
24 AP5 0.623656 0.92
25 ADP 0.623656 0.894737
26 AT4 0.617021 0.860759
27 AN2 0.617021 0.883117
28 AMP 0.611111 0.893333
29 A 0.611111 0.893333
30 ADX 0.610526 0.809524
31 1ZZ 0.609524 0.865854
32 45A 0.608696 0.894737
33 ABM 0.608696 0.894737
34 AD9 0.608247 0.871795
35 ACP 0.604167 0.871795
36 50T 0.604167 0.858974
37 ATP 0.604167 0.894737
38 HEJ 0.604167 0.894737
39 4AD 0.601942 0.897436
40 AMO 0.601942 0.909091
41 WAQ 0.6 0.886076
42 PR8 0.6 0.853659
43 AQP 0.597938 0.894737
44 AR6 0.597938 0.92
45 APR 0.597938 0.92
46 5FA 0.597938 0.894737
47 PTJ 0.59434 0.898734
48 TXA 0.59434 0.934211
49 ME8 0.59434 0.865854
50 NB8 0.59434 0.875
51 FA5 0.592593 0.934211
52 AGS 0.591837 0.85
53 AMP MG 0.586957 0.88
54 LAD 0.584906 0.864198
55 ATF 0.584158 0.860759
56 AHX 0.580952 0.851852
57 ACQ 0.58 0.871795
58 ANP 0.58 0.871795
59 3OD 0.579439 0.946667
60 A12 0.578947 0.860759
61 AP2 0.578947 0.860759
62 5SV 0.576923 0.829268
63 OAD 0.575472 0.946667
64 V2G 0.574257 0.875
65 4UU 0.571429 0.922078
66 SRA 0.569892 0.848101
67 DQV 0.566372 0.933333
68 FYA 0.564815 0.883117
69 GAP 0.564356 0.896104
70 6YZ 0.563107 0.871795
71 OZV 0.561905 0.894737
72 AU1 0.561224 0.871795
73 9X8 0.560748 0.897436
74 TYM 0.560345 0.934211
75 HQG 0.557692 0.907895
76 M24 0.556452 0.9
77 4UV 0.553571 0.922078
78 DAL AMP 0.552381 0.933333
79 A22 0.552381 0.907895
80 SON 0.55102 0.909091
81 ADP MG 0.55102 0.893333
82 ADP BEF 0.55102 0.893333
83 APC 0.55 0.860759
84 TAT 0.54902 0.860759
85 T99 0.54902 0.860759
86 LAQ 0.547826 0.843373
87 25A 0.54717 0.92
88 9ZD 0.54717 0.910256
89 9ZA 0.54717 0.910256
90 XAH 0.544643 0.821429
91 RBY 0.544554 0.884615
92 ADV 0.544554 0.884615
93 YLP 0.543103 0.845238
94 ADQ 0.542056 0.921053
95 A1R 0.542056 0.839506
96 A3R 0.542056 0.839506
97 DND 0.538462 0.934211
98 NAX 0.538462 0.853659
99 4UW 0.538462 0.911392
100 JNT 0.537037 0.871795
101 48N 0.529915 0.898734
102 YLB 0.529412 0.845238
103 APC MG 0.529412 0.87013
104 ADP PO3 0.529412 0.893333
105 YLC 0.529412 0.865854
106 ATP MG 0.529412 0.893333
107 AMP DBH 0.526316 0.921053
108 TXD 0.525424 0.886076
109 6V0 0.525424 0.875
110 NAI 0.525424 0.886076
111 CNA 0.52459 0.909091
112 BEF ADP 0.524272 0.87013
113 BIS 0.522523 0.839506
114 KMQ 0.522124 0.909091
115 OMR 0.521008 0.855422
116 TXE 0.521008 0.886076
117 IOT 0.520661 0.813953
118 A3D 0.52 0.946667
119 25L 0.517857 0.907895
120 MYR AMP 0.517857 0.843373
121 AP0 0.516667 0.875
122 AYB 0.512195 0.835294
123 LMS 0.510417 0.788235
124 ANP MG 0.509434 0.883117
125 VO4 ADP 0.509434 0.871795
126 ALF ADP 0.509434 0.82716
127 MAP 0.509259 0.85
128 9K8 0.508929 0.777778
129 G3A 0.508621 0.898734
130 G5P 0.504274 0.898734
131 GA7 0.504274 0.884615
132 YLA 0.504065 0.823529
133 T5A 0.504065 0.845238
134 NAD 0.504 0.933333
135 D4F 0.503876 0.888889
136 BT5 0.5 0.813953
137 AOC 0.5 0.779221
138 GTA 0.5 0.888889
139 80F 0.496063 0.845238
140 5AS 0.49505 0.764045
141 AMP NAD 0.492063 0.933333
142 L3W 0.491803 0.884615
143 AFH 0.491525 0.864198
144 ADP BMA 0.491071 0.896104
145 DZD 0.488189 0.864198
146 UP5 0.487603 0.897436
147 YLY 0.484615 0.835294
148 F2R 0.484127 0.823529
149 AHZ 0.483333 0.865854
150 TSB 0.481818 0.802326
151 A5A 0.481481 0.811765
152 G5A 0.481132 0.764045
153 NAE 0.480916 0.947368
154 COD 0.480315 0.795455
155 UPA 0.479675 0.886076
156 NAD IBO 0.479675 0.92
157 4TC 0.479675 0.875
158 NAD TDB 0.479675 0.92
159 ARG AMP 0.478992 0.811765
160 5CD 0.478261 0.763158
161 QXG 0.477876 0.781609
162 ADN 0.477778 0.776316
163 RAB 0.477778 0.776316
164 XYA 0.477778 0.776316
165 EAD 0.477612 0.876543
166 NAQ 0.477273 0.923077
167 SSA 0.477064 0.764045
168 TAD 0.475 0.841463
169 N0B 0.473684 0.845238
170 M2T 0.473684 0.719512
171 LSS 0.473214 0.766667
172 54H 0.472727 0.793103
173 VMS 0.472727 0.793103
174 52H 0.472727 0.784091
175 6AD 0.472222 0.841463
176 PAP 0.471698 0.881579
177 AF3 ADP 3PG 0.471545 0.841463
178 A3P 0.470588 0.893333
179 ATP A A A 0.470085 0.906667
180 ATP A 0.470085 0.906667
181 JB6 0.469565 0.8625
182 NAJ PZO 0.469231 0.851852
183 NVA LMS 0.469027 0.758242
184 53H 0.468468 0.784091
185 ADJ 0.468254 0.833333
186 5N5 0.467391 0.753247
187 LPA AMP 0.467213 0.821429
188 7MD 0.466667 0.843373
189 LEU LMS 0.464912 0.755556
190 A4P 0.464 0.804598
191 P1H 0.463768 0.855422
192 EP4 0.463158 0.7375
193 ZID 0.462687 0.946667
194 A4D 0.462366 0.753247
195 2A5 0.462264 0.825
196 ALF ADP 3PG 0.459677 0.841463
197 3DH 0.459184 0.75641
198 PPS 0.458716 0.788235
199 DTA 0.458333 0.769231
200 ATR 0.457944 0.868421
201 8PZ 0.457627 0.784091
202 BTX 0.457364 0.802326
203 ITT 0.457143 0.868421
204 139 0.456693 0.853659
205 7MC 0.456 0.845238
206 5CA 0.455357 0.764045
207 8X1 0.455357 0.73913
208 KOY 0.455285 0.88
209 3AM 0.454545 0.855263
210 B1U 0.453782 0.76087
211 YSA 0.453782 0.804598
212 MTA 0.453608 0.75641
213 H1Q 0.45283 0.857143
214 QXP 0.451327 0.770115
215 A3N 0.45098 0.725
216 7D5 0.44898 0.810127
217 FNK 0.44898 0.808989
218 P5A 0.448276 0.731183
219 R2V 0.448276 0.770115
220 F2N 0.448052 0.818182
221 6FA 0.447552 0.890244
222 DSZ 0.447368 0.784091
223 NSS 0.447368 0.764045
224 7D3 0.446602 0.8125
225 A2R 0.446429 0.907895
226 6RE 0.445545 0.702381
227 SA8 0.444444 0.73494
228 ARU 0.443478 0.797619
229 7D4 0.443396 0.8125
230 MHZ 0.443396 0.685393
231 NDE 0.442857 0.934211
232 AR6 AR6 0.442623 0.92
233 MAO 0.442308 0.744186
234 A2P 0.442308 0.88
235 SFD 0.441379 0.757895
236 FDA 0.440559 0.837209
237 5X8 0.439252 0.769231
238 4YB 0.439024 0.806818
239 SMM 0.4375 0.712644
240 V47 0.4375 0.813333
241 J7C 0.436893 0.710843
242 NDC 0.43662 0.898734
243 WSA 0.436508 0.793103
244 KAA 0.435897 0.73913
245 GSU 0.435897 0.784091
246 ZAS 0.435644 0.728395
247 4TA 0.435115 0.833333
248 0WD 0.435115 0.875
249 7C5 0.434426 0.846154
250 NAJ PYZ 0.433824 0.811765
251 6MZ 0.432692 0.881579
252 S4M 0.432692 0.655556
253 GJV 0.432692 0.694118
254 EEM 0.432432 0.717647
255 NWW 0.431579 0.72
256 FAD 0.431507 0.878049
257 FAS 0.431507 0.878049
258 A5D 0.431193 0.769231
259 62F 0.42953 0.888889
260 HFD 0.427273 0.85
261 JSQ 0.427273 0.85
262 FAY 0.426667 0.888889
263 FB0 0.426573 0.769231
264 SFG 0.425926 0.75641
265 J4G 0.423729 0.897436
266 V3L 0.423423 0.92
267 SAM 0.423423 0.717647
268 NPW 0.423077 0.843373
269 IMO 0.423077 0.88
270 FAJ 0.421384 0.857143
271 38V 0.42029 0.865854
272 K2R 0.420168 0.883117
273 N6P 0.418803 0.866667
274 LQJ 0.418033 0.894737
275 FA9 0.417722 0.86747
276 NJP 0.416667 0.922078
277 P5F 0.416667 0.848837
278 AV2 0.415929 0.822785
279 2AM 0.415842 0.844156
280 A6D 0.415254 0.709302
281 NA7 0.415254 0.860759
282 V1N 0.414634 0.92
283 RFL 0.414474 0.847059
284 SAH 0.414414 0.75
285 O02 0.414414 0.829268
286 SAI 0.414414 0.740741
287 NA0 0.414286 0.934211
288 649 0.414062 0.769231
289 NEC 0.413462 0.730769
290 DSH 0.413462 0.690476
291 A3G 0.413462 0.759494
292 CUU 0.412844 0.87013
293 S7M 0.412281 0.717647
294 NDP 0.412214 0.875
295 8Q2 0.410853 0.777778
296 3AT 0.410714 0.87013
297 6IA 0.410714 0.797619
298 0UM 0.410256 0.72619
299 K3K 0.409836 0.78481
300 TXP 0.409091 0.875
301 CNV FAD 0.409091 0.797753
302 NO7 0.408696 0.8375
303 5AD 0.408602 0.72973
304 ANZ 0.408 0.783133
305 A7D 0.407407 0.7375
306 A3S 0.407407 0.769231
307 Z5A 0.407143 0.804598
308 NAD BBN 0.406667 0.845238
309 GGZ 0.405172 0.764706
310 N01 0.404412 0.933333
311 PLP AAD 0.404412 0.777778
312 OVE 0.403846 0.8125
313 9JJ 0.403846 0.888889
314 2SA 0.403509 0.884615
315 K3E 0.403226 0.775
316 NHD 0.402985 0.933333
317 NWQ 0.401961 0.723684
318 71V 0.401869 0.817073
319 AVV 0.401709 0.829268
320 DCA 0.40146 0.786517
321 NAD CJ3 0.401316 0.816092
322 NAP 0.4 0.921053
323 A3T 0.4 0.802632
324 DAT 0.4 0.8125
Similar Ligands (3D)
Ligand no: 1; Ligand: B5M; Similar ligands found: 0
No: Ligand Similarity coefficient
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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