Receptor
PDB id Resolution Class Description Source Keywords
5WM5 1.8 Å EC: 6.-.-.- CRYSTAL STRUCTURE OF CAHJ IN COMPLEX WITH 5-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
B5Y A:601;
Valid;
none;
submit data
481.353 C18 H20 N5 O9 P Cc1cc...
ACT A:603;
A:602;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GOL A:604;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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: B5Y; Similar ligands found: 307
No: Ligand ECFP6 Tc MDL keys Tc
1 B5Y 1 1
2 B5V 0.75 0.986486
3 3UK 0.704082 0.972973
4 B5M 0.686275 1
5 CA0 0.681319 0.921053
6 KG4 0.673913 0.921053
7 OOB 0.673469 0.959459
8 00A 0.66 0.910256
9 8LE 0.65625 0.922078
10 5AL 0.65625 0.959459
11 PAJ 0.65 0.8875
12 8LQ 0.646465 0.934211
13 A2D 0.644444 0.92
14 9SN 0.644231 0.923077
15 8LH 0.642857 0.934211
16 BA3 0.630435 0.92
17 M33 0.62766 0.907895
18 DLL 0.627451 0.959459
19 SRP 0.626263 0.909091
20 1ZZ 0.625 0.865854
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 AN2 0.617021 0.883117
26 AT4 0.617021 0.860759
27 WAQ 0.615385 0.886076
28 PRX 0.614583 0.871795
29 AMP 0.611111 0.893333
30 A 0.611111 0.893333
31 ADX 0.610526 0.809524
32 TXA 0.609524 0.934211
33 ME8 0.609524 0.865854
34 45A 0.608696 0.894737
35 ABM 0.608696 0.894737
36 AD9 0.608247 0.871795
37 HEJ 0.604167 0.894737
38 50T 0.604167 0.858974
39 ATP 0.604167 0.894737
40 ACP 0.604167 0.871795
41 4AD 0.601942 0.897436
42 AMO 0.601942 0.909091
43 PR8 0.6 0.853659
44 LAD 0.6 0.864198
45 5FA 0.597938 0.894737
46 AR6 0.597938 0.92
47 APR 0.597938 0.92
48 AQP 0.597938 0.894737
49 PTJ 0.59434 0.898734
50 3OD 0.59434 0.946667
51 NB8 0.59434 0.875
52 YAP 0.592593 0.947368
53 AGS 0.591837 0.85
54 SAP 0.591837 0.85
55 ACQ 0.58 0.871795
56 ANP 0.58 0.871795
57 A12 0.578947 0.860759
58 AP2 0.578947 0.860759
59 FA5 0.577982 0.934211
60 OAD 0.575472 0.946667
61 SRA 0.569892 0.848101
62 ATF 0.568627 0.860759
63 AHX 0.566038 0.851852
64 GAP 0.564356 0.896104
65 6YZ 0.563107 0.871795
66 5SV 0.561905 0.829268
67 OZV 0.561905 0.894737
68 AU1 0.561224 0.871795
69 9X8 0.560748 0.897436
70 ADV 0.56 0.884615
71 RBY 0.56 0.884615
72 HQG 0.557692 0.907895
73 4UU 0.557522 0.922078
74 A3R 0.556604 0.839506
75 ADQ 0.556604 0.921053
76 YLP 0.556522 0.845238
77 4UV 0.553571 0.922078
78 A22 0.552381 0.907895
79 DAL AMP 0.552381 0.933333
80 ADP MG 0.55102 0.893333
81 SON 0.55102 0.909091
82 FYA 0.550459 0.883117
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 9ZD 0.54717 0.910256
88 25A 0.54717 0.92
89 9ZA 0.54717 0.910256
90 TYM 0.547009 0.934211
91 48N 0.543103 0.898734
92 YLC 0.542373 0.865854
93 YLB 0.542373 0.845238
94 A1R 0.542056 0.839506
95 DQV 0.53913 0.933333
96 4UW 0.538462 0.911392
97 IOT 0.533333 0.813953
98 M24 0.531746 0.9
99 MYR AMP 0.531532 0.843373
100 XAH 0.530973 0.821429
101 ADP PO3 0.529412 0.893333
102 APC MG 0.529412 0.87013
103 ATP MG 0.529412 0.893333
104 NAX 0.525424 0.853659
105 AYB 0.52459 0.835294
106 BIS 0.522523 0.839506
107 G3A 0.521739 0.898734
108 OMR 0.521008 0.855422
109 25L 0.517857 0.907895
110 G5P 0.517241 0.898734
111 YLA 0.516393 0.823529
112 A A 0.513514 0.894737
113 TYR AMP 0.513043 0.922078
114 GTA 0.512821 0.888889
115 NAI 0.512605 0.886076
116 6V0 0.512605 0.875
117 DND 0.512605 0.934211
118 NXX 0.512605 0.934211
119 LMS 0.510417 0.788235
120 ALF ADP 0.509434 0.82716
121 ADP ALF 0.509434 0.82716
122 MAP 0.509259 0.85
123 9K8 0.508929 0.777778
124 VO4 ADP 0.504673 0.883117
125 ADP VO4 0.504673 0.883117
126 GA7 0.504274 0.884615
127 T5A 0.504065 0.845238
128 NAE 0.503876 0.947368
129 TXD 0.5 0.886076
130 CNA 0.5 0.909091
131 AOC 0.5 0.779221
132 BT5 0.5 0.813953
133 YLY 0.496124 0.835294
134 A3D 0.496063 0.946667
135 TXE 0.495868 0.886076
136 ATP A 0.495652 0.906667
137 ATP A A A 0.495652 0.906667
138 5AS 0.49505 0.764045
139 COD 0.492063 0.795455
140 AFH 0.491525 0.864198
141 ADP BMA 0.491071 0.896104
142 NAQ 0.48855 0.923077
143 UP5 0.487603 0.897436
144 TAD 0.487395 0.841463
145 AMP DBH 0.487179 0.921053
146 PAP 0.485714 0.881579
147 A3P 0.485149 0.893333
148 F2R 0.484127 0.823529
149 AHZ 0.483333 0.865854
150 JB6 0.482456 0.8625
151 TSB 0.481818 0.802326
152 A5A 0.481481 0.811765
153 G5A 0.481132 0.764045
154 NAD 0.480315 0.933333
155 4TC 0.479675 0.875
156 AP0 0.479675 0.875
157 UPA 0.479675 0.886076
158 ARG AMP 0.478992 0.811765
159 5CD 0.478261 0.763158
160 RAB 0.477778 0.776316
161 ADN 0.477778 0.776316
162 XYA 0.477778 0.776316
163 SSA 0.477064 0.764045
164 DZD 0.476562 0.864198
165 2A5 0.47619 0.825
166 A4P 0.475806 0.804598
167 ZID 0.473684 0.946667
168 N0B 0.473684 0.845238
169 54H 0.472727 0.793103
170 52H 0.472727 0.784091
171 VMS 0.472727 0.793103
172 PPS 0.472222 0.788235
173 ITT 0.471154 0.868421
174 53H 0.468468 0.784091
175 139 0.468254 0.853659
176 6FA 0.468085 0.890244
177 7MC 0.467742 0.845238
178 5N5 0.467391 0.753247
179 LPA AMP 0.467213 0.821429
180 7MD 0.466667 0.843373
181 EAD 0.466667 0.876543
182 YSA 0.466102 0.804598
183 EP4 0.463158 0.7375
184 A4D 0.462366 0.753247
185 80F 0.461538 0.845238
186 P5A 0.46087 0.731183
187 LSS 0.460177 0.766667
188 AF3 ADP 3PG 0.459677 0.841463
189 3DH 0.459184 0.75641
190 6AD 0.458716 0.841463
191 DTA 0.458333 0.769231
192 M2T 0.458333 0.719512
193 ATR 0.457944 0.868421
194 AMP NAD 0.457364 0.933333
195 G A A A 0.457364 0.875
196 BTX 0.457364 0.802326
197 ADJ 0.456693 0.833333
198 NVA LMS 0.45614 0.758242
199 5CA 0.455357 0.764045
200 8X1 0.455357 0.73913
201 3AM 0.454545 0.855263
202 MTA 0.453608 0.75641
203 P1H 0.453237 0.855422
204 H1Q 0.45283 0.857143
205 LEU LMS 0.452174 0.758242
206 J7C 0.45098 0.710843
207 SMM 0.45045 0.712644
208 7D5 0.44898 0.810127
209 NSS 0.447368 0.764045
210 DSZ 0.447368 0.784091
211 7D3 0.446602 0.8125
212 S4M 0.446602 0.655556
213 A2R 0.446429 0.907895
214 7C5 0.446281 0.846154
215 A G 0.446154 0.886076
216 6RE 0.445545 0.702381
217 SA8 0.444444 0.73494
218 P5F 0.444444 0.848837
219 KOY 0.443548 0.88
220 7D4 0.443396 0.8125
221 NDE 0.442857 0.934211
222 U A G G 0.442748 0.886076
223 AR6 AR6 0.442623 0.92
224 A2P 0.442308 0.88
225 MAO 0.442308 0.744186
226 B1U 0.441667 0.76087
227 5X8 0.439252 0.769231
228 FNK 0.439189 0.808989
229 IMO 0.436893 0.88
230 NDC 0.43662 0.898734
231 FB0 0.43662 0.769231
232 WSA 0.436508 0.793103
233 SAM 0.436364 0.717647
234 KAA 0.435897 0.73913
235 GSU 0.435897 0.784091
236 4TA 0.435115 0.833333
237 0WD 0.435115 0.875
238 8PZ 0.433333 0.784091
239 6MZ 0.432692 0.881579
240 GJV 0.432692 0.694118
241 EEM 0.432432 0.717647
242 FAD 0.431507 0.878049
243 FAS 0.431507 0.878049
244 ARU 0.431034 0.797619
245 FDA 0.430556 0.837209
246 MHZ 0.429907 0.685393
247 NJP 0.427481 0.922078
248 4YB 0.427419 0.806818
249 NA7 0.42735 0.860759
250 HFD 0.427273 0.85
251 SAI 0.427273 0.740741
252 JSQ 0.427273 0.85
253 SFG 0.425926 0.75641
254 NAJ PZO 0.425373 0.851852
255 RFL 0.423841 0.847059
256 V3L 0.423423 0.92
257 A3N 0.423077 0.725
258 RMB 0.423077 0.826667
259 DCA 0.422222 0.786517
260 SFD 0.421769 0.757895
261 ZAS 0.421569 0.728395
262 F2N 0.420382 0.818182
263 62F 0.42 0.888889
264 AAT 0.419643 0.674419
265 A5D 0.418182 0.769231
266 FAY 0.417219 0.888889
267 2AM 0.415842 0.844156
268 A A A 0.415254 0.858974
269 A6D 0.415254 0.709302
270 U A 0.414815 0.886076
271 SLU 0.414815 0.795455
272 SAH 0.414414 0.75
273 AVV 0.413793 0.829268
274 A3G 0.413462 0.759494
275 DSH 0.413462 0.690476
276 NEC 0.413462 0.730769
277 NAJ PYZ 0.413043 0.811765
278 S7M 0.412281 0.717647
279 NPW 0.412214 0.843373
280 ETB 0.411765 0.795455
281 J4G 0.411765 0.897436
282 3AT 0.410714 0.87013
283 0UM 0.410256 0.72619
284 NO7 0.408696 0.8375
285 5AD 0.408602 0.72973
286 A7D 0.407407 0.7375
287 Z5A 0.407143 0.804598
288 CAO 0.407143 0.76087
289 62X 0.40678 0.693182
290 LQJ 0.406504 0.894737
291 ODP 0.406015 0.864198
292 COA 0.405797 0.786517
293 0T1 0.405797 0.786517
294 CMX 0.404255 0.806818
295 9JJ 0.403846 0.888889
296 OVE 0.403846 0.8125
297 AV2 0.403509 0.822785
298 2SA 0.403509 0.884615
299 K15 0.403361 0.709302
300 V1N 0.403226 0.92
301 649 0.403101 0.769231
302 71V 0.401869 0.817073
303 NDP 0.401515 0.875
304 A3T 0.4 0.802632
305 8Q2 0.4 0.777778
306 FA9 0.4 0.86747
307 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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