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 = 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: B5M; Similar ligands found: 305
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 8LE 0.65625 0.922078
11 5AL 0.65625 0.959459
12 8LQ 0.646465 0.934211
13 A2D 0.644444 0.92
14 8LH 0.642857 0.934211
15 PAJ 0.633663 0.8875
16 PRX 0.631579 0.871795
17 BA3 0.630435 0.92
18 M33 0.62766 0.907895
19 DLL 0.627451 0.959459
20 SRP 0.626263 0.909091
21 8QN 0.623762 0.959459
22 B4P 0.623656 0.92
23 AP5 0.623656 0.92
24 ADP 0.623656 0.894737
25 AT4 0.617021 0.860759
26 AN2 0.617021 0.883117
27 AMP 0.611111 0.893333
28 A 0.611111 0.893333
29 ADX 0.610526 0.809524
30 1ZZ 0.609524 0.865854
31 ABM 0.608696 0.894737
32 45A 0.608696 0.894737
33 AD9 0.608247 0.871795
34 ACP 0.604167 0.871795
35 50T 0.604167 0.858974
36 HEJ 0.604167 0.894737
37 ATP 0.604167 0.894737
38 AMO 0.601942 0.909091
39 4AD 0.601942 0.897436
40 WAQ 0.6 0.886076
41 PR8 0.6 0.853659
42 AQP 0.597938 0.894737
43 APR 0.597938 0.92
44 AR6 0.597938 0.92
45 5FA 0.597938 0.894737
46 PTJ 0.59434 0.898734
47 NB8 0.59434 0.875
48 ME8 0.59434 0.865854
49 TXA 0.59434 0.934211
50 FA5 0.592593 0.934211
51 YAP 0.592593 0.947368
52 AGS 0.591837 0.85
53 SAP 0.591837 0.85
54 LAD 0.584906 0.864198
55 ATF 0.584158 0.860759
56 AHX 0.580952 0.851852
57 ANP 0.58 0.871795
58 ACQ 0.58 0.871795
59 3OD 0.579439 0.946667
60 AP2 0.578947 0.860759
61 A12 0.578947 0.860759
62 5SV 0.576923 0.829268
63 OAD 0.575472 0.946667
64 4UU 0.571429 0.922078
65 SRA 0.569892 0.848101
66 DQV 0.566372 0.933333
67 FYA 0.564815 0.883117
68 GAP 0.564356 0.896104
69 6YZ 0.563107 0.871795
70 OZV 0.561905 0.894737
71 AU1 0.561224 0.871795
72 9X8 0.560748 0.897436
73 TYM 0.560345 0.934211
74 HQG 0.557692 0.907895
75 M24 0.556452 0.9
76 4UV 0.553571 0.922078
77 DAL AMP 0.552381 0.933333
78 A22 0.552381 0.907895
79 ADP MG 0.55102 0.893333
80 SON 0.55102 0.909091
81 APC 0.55 0.860759
82 TAT 0.54902 0.860759
83 T99 0.54902 0.860759
84 LAQ 0.547826 0.843373
85 9ZD 0.54717 0.910256
86 9ZA 0.54717 0.910256
87 25A 0.54717 0.92
88 XAH 0.544643 0.821429
89 RBY 0.544554 0.884615
90 ADV 0.544554 0.884615
91 YLP 0.543103 0.845238
92 A3R 0.542056 0.839506
93 A1R 0.542056 0.839506
94 ADQ 0.542056 0.921053
95 4UW 0.538462 0.911392
96 NAX 0.538462 0.853659
97 DND 0.538462 0.934211
98 NXX 0.538462 0.934211
99 48N 0.529915 0.898734
100 ADP PO3 0.529412 0.893333
101 YLC 0.529412 0.865854
102 ATP MG 0.529412 0.893333
103 APC MG 0.529412 0.87013
104 YLB 0.529412 0.845238
105 AMP DBH 0.526316 0.921053
106 NAI 0.525424 0.886076
107 TXD 0.525424 0.886076
108 6V0 0.525424 0.875
109 CNA 0.52459 0.909091
110 BIS 0.522523 0.839506
111 OMR 0.521008 0.855422
112 TXE 0.521008 0.886076
113 IOT 0.520661 0.813953
114 A3D 0.52 0.946667
115 25L 0.517857 0.907895
116 MYR AMP 0.517857 0.843373
117 AP0 0.516667 0.875
118 TYR AMP 0.513043 0.922078
119 AYB 0.512195 0.835294
120 LMS 0.510417 0.788235
121 ALF ADP 0.509434 0.82716
122 ADP ALF 0.509434 0.82716
123 MAP 0.509259 0.85
124 9K8 0.508929 0.777778
125 G3A 0.508621 0.898734
126 VO4 ADP 0.504673 0.883117
127 ADP VO4 0.504673 0.883117
128 G5P 0.504274 0.898734
129 GA7 0.504274 0.884615
130 YLA 0.504065 0.823529
131 T5A 0.504065 0.845238
132 NAD 0.504 0.933333
133 GTA 0.5 0.888889
134 BT5 0.5 0.813953
135 AOC 0.5 0.779221
136 80F 0.496063 0.845238
137 5AS 0.49505 0.764045
138 AMP NAD 0.492063 0.933333
139 AFH 0.491525 0.864198
140 ADP BMA 0.491071 0.896104
141 DZD 0.488189 0.864198
142 UP5 0.487603 0.897436
143 A A 0.486726 0.894737
144 YLY 0.484615 0.835294
145 F2R 0.484127 0.823529
146 AHZ 0.483333 0.865854
147 TSB 0.481818 0.802326
148 A5A 0.481481 0.811765
149 G5A 0.481132 0.764045
150 NAE 0.480916 0.947368
151 COD 0.480315 0.795455
152 4TC 0.479675 0.875
153 UPA 0.479675 0.886076
154 ARG AMP 0.478992 0.811765
155 5CD 0.478261 0.763158
156 ADN 0.477778 0.776316
157 RAB 0.477778 0.776316
158 XYA 0.477778 0.776316
159 EAD 0.477612 0.876543
160 NAQ 0.477273 0.923077
161 SSA 0.477064 0.764045
162 TAD 0.475 0.841463
163 N0B 0.473684 0.845238
164 M2T 0.473684 0.719512
165 LSS 0.473214 0.766667
166 VMS 0.472727 0.793103
167 54H 0.472727 0.793103
168 52H 0.472727 0.784091
169 6AD 0.472222 0.841463
170 PAP 0.471698 0.881579
171 AF3 ADP 3PG 0.471545 0.841463
172 A3P 0.470588 0.893333
173 ATP A A A 0.470085 0.906667
174 ATP A 0.470085 0.906667
175 JB6 0.469565 0.8625
176 NAJ PZO 0.469231 0.851852
177 NVA LMS 0.469027 0.758242
178 53H 0.468468 0.784091
179 ADJ 0.468254 0.833333
180 5N5 0.467391 0.753247
181 LPA AMP 0.467213 0.821429
182 7MD 0.466667 0.843373
183 LEU LMS 0.464912 0.758242
184 A4P 0.464 0.804598
185 P1H 0.463768 0.855422
186 EP4 0.463158 0.7375
187 ZID 0.462687 0.946667
188 A4D 0.462366 0.753247
189 2A5 0.462264 0.825
190 3DH 0.459184 0.75641
191 PPS 0.458716 0.788235
192 DTA 0.458333 0.769231
193 ATR 0.457944 0.868421
194 8PZ 0.457627 0.784091
195 BTX 0.457364 0.802326
196 ITT 0.457143 0.868421
197 139 0.456693 0.853659
198 7MC 0.456 0.845238
199 8X1 0.455357 0.73913
200 5CA 0.455357 0.764045
201 KOY 0.455285 0.88
202 3AM 0.454545 0.855263
203 B1U 0.453782 0.76087
204 YSA 0.453782 0.804598
205 MTA 0.453608 0.75641
206 H1Q 0.45283 0.857143
207 A3N 0.45098 0.725
208 7D5 0.44898 0.810127
209 FNK 0.44898 0.808989
210 P5A 0.448276 0.731183
211 F2N 0.448052 0.818182
212 6FA 0.447552 0.890244
213 DSZ 0.447368 0.784091
214 NSS 0.447368 0.764045
215 7D3 0.446602 0.8125
216 A2R 0.446429 0.907895
217 6RE 0.445545 0.702381
218 SA8 0.444444 0.73494
219 ARU 0.443478 0.797619
220 MHZ 0.443396 0.685393
221 7D4 0.443396 0.8125
222 NDE 0.442857 0.934211
223 AR6 AR6 0.442623 0.92
224 A2P 0.442308 0.88
225 MAO 0.442308 0.744186
226 SFD 0.441379 0.757895
227 FDA 0.440559 0.837209
228 5X8 0.439252 0.769231
229 4YB 0.439024 0.806818
230 SMM 0.4375 0.712644
231 J7C 0.436893 0.710843
232 NDC 0.43662 0.898734
233 WSA 0.436508 0.793103
234 GSU 0.435897 0.784091
235 KAA 0.435897 0.73913
236 ZAS 0.435644 0.728395
237 4TA 0.435115 0.833333
238 0WD 0.435115 0.875
239 7C5 0.434426 0.846154
240 NAJ PYZ 0.433824 0.811765
241 6MZ 0.432692 0.881579
242 S4M 0.432692 0.655556
243 GJV 0.432692 0.694118
244 EEM 0.432432 0.717647
245 FAS 0.431507 0.878049
246 FAD 0.431507 0.878049
247 A5D 0.431193 0.769231
248 62F 0.42953 0.888889
249 JSQ 0.427273 0.85
250 HFD 0.427273 0.85
251 FAY 0.426667 0.888889
252 FB0 0.426573 0.769231
253 SFG 0.425926 0.75641
254 G A A A 0.424242 0.875
255 J4G 0.423729 0.897436
256 V3L 0.423423 0.92
257 SAM 0.423423 0.717647
258 NPW 0.423077 0.843373
259 IMO 0.423077 0.88
260 N6P 0.418803 0.866667
261 LQJ 0.418033 0.894737
262 FA9 0.417722 0.86747
263 NJP 0.416667 0.922078
264 P5F 0.416667 0.848837
265 AV2 0.415929 0.822785
266 2AM 0.415842 0.844156
267 A6D 0.415254 0.709302
268 NA7 0.415254 0.860759
269 V1N 0.414634 0.92
270 RFL 0.414474 0.847059
271 SAI 0.414414 0.740741
272 SAH 0.414414 0.75
273 NA0 0.414286 0.934211
274 649 0.414062 0.769231
275 A G 0.413534 0.886076
276 NEC 0.413462 0.730769
277 DSH 0.413462 0.690476
278 A3G 0.413462 0.759494
279 S7M 0.412281 0.717647
280 NDP 0.412214 0.875
281 8Q2 0.410853 0.777778
282 6IA 0.410714 0.797619
283 3AT 0.410714 0.87013
284 U A G G 0.410448 0.886076
285 0UM 0.410256 0.72619
286 TXP 0.409091 0.875
287 NO7 0.408696 0.8375
288 5AD 0.408602 0.72973
289 ANZ 0.408 0.783133
290 A7D 0.407407 0.7375
291 A3S 0.407407 0.769231
292 Z5A 0.407143 0.804598
293 GGZ 0.405172 0.764706
294 U A 0.404412 0.886076
295 N01 0.404412 0.933333
296 9JJ 0.403846 0.888889
297 OVE 0.403846 0.8125
298 2SA 0.403509 0.884615
299 NHD 0.402985 0.933333
300 71V 0.401869 0.817073
301 AVV 0.401709 0.829268
302 DCA 0.40146 0.786517
303 NAP 0.4 0.921053
304 A3T 0.4 0.802632
305 DAT 0.4 0.8125
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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