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 = 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: B5Y; Similar ligands found: 320
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 5AL 0.65625 0.959459
10 8LE 0.65625 0.922078
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 QA7 0.63 0.922078
18 M33 0.62766 0.907895
19 DLL 0.627451 0.959459
20 SRP 0.626263 0.909091
21 1ZZ 0.625 0.865854
22 8QN 0.623762 0.959459
23 B4P 0.623656 0.92
24 ADP 0.623656 0.894737
25 AP5 0.623656 0.92
26 AN2 0.617021 0.883117
27 AT4 0.617021 0.860759
28 WAQ 0.615385 0.886076
29 PRX 0.614583 0.871795
30 AMP 0.611111 0.893333
31 A 0.611111 0.893333
32 ADX 0.610526 0.809524
33 ME8 0.609524 0.865854
34 TXA 0.609524 0.934211
35 45A 0.608696 0.894737
36 ABM 0.608696 0.894737
37 AD9 0.608247 0.871795
38 HEJ 0.604167 0.894737
39 ATP 0.604167 0.894737
40 ACP 0.604167 0.871795
41 50T 0.604167 0.858974
42 AMO 0.601942 0.909091
43 4AD 0.601942 0.897436
44 PR8 0.6 0.853659
45 LAD 0.6 0.864198
46 AQP 0.597938 0.894737
47 5FA 0.597938 0.894737
48 AR6 0.597938 0.92
49 APR 0.597938 0.92
50 3OD 0.59434 0.946667
51 NB8 0.59434 0.875
52 PTJ 0.59434 0.898734
53 AGS 0.591837 0.85
54 AMP MG 0.586957 0.88
55 ANP 0.58 0.871795
56 ACQ 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 OZV 0.561905 0.894737
67 5SV 0.561905 0.829268
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 V2G 0.558824 0.875
73 HQG 0.557692 0.907895
74 4UU 0.557522 0.922078
75 ADQ 0.556604 0.921053
76 A3R 0.556604 0.839506
77 YLP 0.556522 0.845238
78 4UV 0.553571 0.922078
79 A22 0.552381 0.907895
80 DAL AMP 0.552381 0.933333
81 JNT 0.551402 0.871795
82 SON 0.55102 0.909091
83 ADP BEF 0.55102 0.893333
84 ADP MG 0.55102 0.893333
85 FYA 0.550459 0.883117
86 APC 0.55 0.860759
87 T99 0.54902 0.860759
88 TAT 0.54902 0.860759
89 LAQ 0.547826 0.843373
90 9ZA 0.54717 0.910256
91 9ZD 0.54717 0.910256
92 25A 0.54717 0.92
93 TYM 0.547009 0.934211
94 48N 0.543103 0.898734
95 YLB 0.542373 0.845238
96 YLC 0.542373 0.865854
97 A1R 0.542056 0.839506
98 DQV 0.53913 0.933333
99 4UW 0.538462 0.911392
100 IOT 0.533333 0.813953
101 M24 0.531746 0.9
102 MYR AMP 0.531532 0.843373
103 XAH 0.530973 0.821429
104 APC MG 0.529412 0.87013
105 ATP MG 0.529412 0.893333
106 ADP PO3 0.529412 0.893333
107 D4F 0.527559 0.888889
108 NAX 0.525424 0.853659
109 AYB 0.52459 0.835294
110 BEF ADP 0.524272 0.87013
111 BIS 0.522523 0.839506
112 KMQ 0.522124 0.909091
113 G3A 0.521739 0.898734
114 OMR 0.521008 0.855422
115 25L 0.517857 0.907895
116 G5P 0.517241 0.898734
117 YLA 0.516393 0.823529
118 GTA 0.512821 0.888889
119 DND 0.512605 0.934211
120 NAI 0.512605 0.886076
121 6V0 0.512605 0.875
122 LMS 0.510417 0.788235
123 VO4 ADP 0.509434 0.871795
124 ANP MG 0.509434 0.883117
125 ALF ADP 0.509434 0.82716
126 MAP 0.509259 0.85
127 9K8 0.508929 0.777778
128 GA7 0.504274 0.884615
129 T5A 0.504065 0.845238
130 NAE 0.503876 0.947368
131 TXD 0.5 0.886076
132 AOC 0.5 0.779221
133 BT5 0.5 0.813953
134 CNA 0.5 0.909091
135 YLY 0.496124 0.835294
136 A3D 0.496063 0.946667
137 TXE 0.495868 0.886076
138 ATP A A A 0.495652 0.906667
139 ATP A 0.495652 0.906667
140 5AS 0.49505 0.764045
141 COD 0.492063 0.795455
142 L3W 0.491803 0.884615
143 AFH 0.491525 0.864198
144 ADP BMA 0.491071 0.896104
145 NAQ 0.48855 0.923077
146 UP5 0.487603 0.897436
147 TAD 0.487395 0.841463
148 AMP DBH 0.487179 0.921053
149 PAP 0.485714 0.881579
150 A3P 0.485149 0.893333
151 F2R 0.484127 0.823529
152 AHZ 0.483333 0.865854
153 JB6 0.482456 0.8625
154 TSB 0.481818 0.802326
155 A5A 0.481481 0.811765
156 G5A 0.481132 0.764045
157 NAD 0.480315 0.933333
158 UPA 0.479675 0.886076
159 4TC 0.479675 0.875
160 AP0 0.479675 0.875
161 ARG AMP 0.478992 0.811765
162 5CD 0.478261 0.763158
163 XYA 0.477778 0.776316
164 ADN 0.477778 0.776316
165 RAB 0.477778 0.776316
166 SSA 0.477064 0.764045
167 DZD 0.476562 0.864198
168 2A5 0.47619 0.825
169 A4P 0.475806 0.804598
170 ZID 0.473684 0.946667
171 N0B 0.473684 0.845238
172 54H 0.472727 0.793103
173 VMS 0.472727 0.793103
174 52H 0.472727 0.784091
175 PPS 0.472222 0.788235
176 ITT 0.471154 0.868421
177 53H 0.468468 0.784091
178 139 0.468254 0.853659
179 6FA 0.468085 0.890244
180 7MC 0.467742 0.845238
181 5N5 0.467391 0.753247
182 LPA AMP 0.467213 0.821429
183 EAD 0.466667 0.876543
184 7MD 0.466667 0.843373
185 YSA 0.466102 0.804598
186 EP4 0.463158 0.7375
187 A4D 0.462366 0.753247
188 80F 0.461538 0.845238
189 P5A 0.46087 0.731183
190 LSS 0.460177 0.766667
191 ALF ADP 3PG 0.459677 0.841463
192 AF3 ADP 3PG 0.459677 0.841463
193 3DH 0.459184 0.75641
194 6AD 0.458716 0.841463
195 DTA 0.458333 0.769231
196 M2T 0.458333 0.719512
197 ATR 0.457944 0.868421
198 AMP NAD 0.457364 0.933333
199 BTX 0.457364 0.802326
200 ADJ 0.456693 0.833333
201 NVA LMS 0.45614 0.758242
202 NAD IBO 0.456 0.92
203 NAD TDB 0.456 0.92
204 8X1 0.455357 0.73913
205 5CA 0.455357 0.764045
206 3AM 0.454545 0.855263
207 MTA 0.453608 0.75641
208 P1H 0.453237 0.855422
209 H1Q 0.45283 0.857143
210 LEU LMS 0.452174 0.755556
211 J7C 0.45098 0.710843
212 SMM 0.45045 0.712644
213 7D5 0.44898 0.810127
214 NSS 0.447368 0.764045
215 DSZ 0.447368 0.784091
216 7D3 0.446602 0.8125
217 S4M 0.446602 0.655556
218 A2R 0.446429 0.907895
219 7C5 0.446281 0.846154
220 6RE 0.445545 0.702381
221 P5F 0.444444 0.848837
222 SA8 0.444444 0.73494
223 KOY 0.443548 0.88
224 7D4 0.443396 0.8125
225 NDE 0.442857 0.934211
226 AR6 AR6 0.442623 0.92
227 A2P 0.442308 0.88
228 MAO 0.442308 0.744186
229 B1U 0.441667 0.76087
230 38V 0.441176 0.865854
231 QXG 0.439655 0.781609
232 5X8 0.439252 0.769231
233 FNK 0.439189 0.808989
234 IMO 0.436893 0.88
235 NDC 0.43662 0.898734
236 FB0 0.43662 0.769231
237 WSA 0.436508 0.793103
238 SAM 0.436364 0.717647
239 GSU 0.435897 0.784091
240 KAA 0.435897 0.73913
241 4TA 0.435115 0.833333
242 0WD 0.435115 0.875
243 8PZ 0.433333 0.784091
244 6MZ 0.432692 0.881579
245 GJV 0.432692 0.694118
246 EEM 0.432432 0.717647
247 NWW 0.431579 0.72
248 FAD 0.431507 0.878049
249 FAS 0.431507 0.878049
250 ARU 0.431034 0.797619
251 FDA 0.430556 0.837209
252 MHZ 0.429907 0.685393
253 NJP 0.427481 0.922078
254 4YB 0.427419 0.806818
255 NA7 0.42735 0.860759
256 SAI 0.427273 0.740741
257 JSQ 0.427273 0.85
258 HFD 0.427273 0.85
259 QXP 0.426087 0.770115
260 SFG 0.425926 0.75641
261 NAJ PZO 0.425373 0.851852
262 V47 0.424779 0.813333
263 RFL 0.423841 0.847059
264 R2V 0.423729 0.770115
265 V3L 0.423423 0.92
266 A3N 0.423077 0.725
267 RMB 0.423077 0.826667
268 DCA 0.422222 0.786517
269 SFD 0.421769 0.757895
270 ZAS 0.421569 0.728395
271 F2N 0.420382 0.818182
272 62F 0.42 0.888889
273 AAT 0.419643 0.674419
274 A5D 0.418182 0.769231
275 FAY 0.417219 0.888889
276 2AM 0.415842 0.844156
277 A6D 0.415254 0.709302
278 SLU 0.414815 0.795455
279 SAH 0.414414 0.75
280 O02 0.414414 0.829268
281 AVV 0.413793 0.829268
282 DSH 0.413462 0.690476
283 A3G 0.413462 0.759494
284 NEC 0.413462 0.730769
285 NAJ PYZ 0.413043 0.811765
286 CUU 0.412844 0.87013
287 S7M 0.412281 0.717647
288 NPW 0.412214 0.843373
289 J4G 0.411765 0.897436
290 ETB 0.411765 0.795455
291 3AT 0.410714 0.87013
292 0UM 0.410256 0.72619
293 NO7 0.408696 0.8375
294 5AD 0.408602 0.72973
295 K2R 0.408333 0.883117
296 A7D 0.407407 0.7375
297 CAO 0.407143 0.76087
298 Z5A 0.407143 0.804598
299 62X 0.40678 0.693182
300 LQJ 0.406504 0.894737
301 ODP 0.406015 0.864198
302 0T1 0.405797 0.786517
303 COA 0.405797 0.786517
304 PLP AAD 0.404412 0.777778
305 CMX 0.404255 0.806818
306 OVE 0.403846 0.8125
307 9JJ 0.403846 0.888889
308 2SA 0.403509 0.884615
309 AV2 0.403509 0.822785
310 K15 0.403361 0.709302
311 V1N 0.403226 0.92
312 649 0.403101 0.769231
313 NWQ 0.401961 0.723684
314 71V 0.401869 0.817073
315 NDP 0.401515 0.875
316 8Q2 0.4 0.777778
317 A3T 0.4 0.802632
318 CNV FAD 0.4 0.797753
319 DAT 0.4 0.8125
320 FA9 0.4 0.86747
Similar Ligands (3D)
Ligand no: 1; Ligand: B5Y; 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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