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 12 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 12 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 (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B5M; Similar ligands found: 286
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 00A 0.66 0.910256
9 5AL 0.65625 0.959459
10 A2D 0.644444 0.92
11 PAJ 0.633663 0.8875
12 PRX 0.631579 0.871795
13 BA3 0.630435 0.92
14 M33 0.62766 0.907895
15 DLL 0.627451 0.959459
16 SRP 0.626263 0.909091
17 8QN 0.623762 0.959459
18 AP5 0.623656 0.92
19 B4P 0.623656 0.92
20 ADP 0.623656 0.894737
21 AN2 0.617021 0.883117
22 AT4 0.617021 0.860759
23 AMP 0.611111 0.893333
24 A 0.611111 0.893333
25 ADX 0.610526 0.809524
26 1ZZ 0.609524 0.865854
27 ABM 0.608696 0.894737
28 AD9 0.608247 0.871795
29 HEJ 0.604167 0.894737
30 ACP 0.604167 0.871795
31 50T 0.604167 0.858974
32 ATP 0.604167 0.894737
33 4AD 0.601942 0.897436
34 AMO 0.601942 0.909091
35 WAQ 0.6 0.886076
36 PR8 0.6 0.853659
37 5FA 0.597938 0.894737
38 APR 0.597938 0.92
39 AR6 0.597938 0.92
40 AQP 0.597938 0.894737
41 PTJ 0.59434 0.898734
42 ME8 0.59434 0.865854
43 TXA 0.59434 0.934211
44 NB8 0.59434 0.875
45 FA5 0.592593 0.934211
46 YAP 0.592593 0.947368
47 SAP 0.591837 0.85
48 AGS 0.591837 0.85
49 LAD 0.584906 0.864198
50 ATF 0.584158 0.860759
51 AHX 0.580952 0.851852
52 ACQ 0.58 0.871795
53 ANP 0.58 0.871795
54 3OD 0.579439 0.946667
55 AP2 0.578947 0.860759
56 A12 0.578947 0.860759
57 5SV 0.576923 0.829268
58 OAD 0.575472 0.946667
59 4UU 0.571429 0.922078
60 SRA 0.569892 0.848101
61 DQV 0.566372 0.933333
62 FYA 0.564815 0.883117
63 GAP 0.564356 0.896104
64 6YZ 0.563107 0.871795
65 AU1 0.561224 0.871795
66 9X8 0.560748 0.897436
67 TYM 0.560345 0.934211
68 M24 0.556452 0.9
69 4UV 0.553571 0.922078
70 DAL AMP 0.552381 0.933333
71 A22 0.552381 0.907895
72 SON 0.55102 0.909091
73 APC 0.55 0.860759
74 T99 0.54902 0.860759
75 TAT 0.54902 0.860759
76 LAQ 0.547826 0.843373
77 9ZD 0.54717 0.910256
78 25A 0.54717 0.92
79 9ZA 0.54717 0.910256
80 XAH 0.544643 0.821429
81 RBY 0.544554 0.884615
82 ADV 0.544554 0.884615
83 YLP 0.543103 0.845238
84 A1R 0.542056 0.839506
85 A3R 0.542056 0.839506
86 ADQ 0.542056 0.921053
87 NXX 0.538462 0.934211
88 4UW 0.538462 0.911392
89 DND 0.538462 0.934211
90 NAX 0.538462 0.853659
91 48N 0.529915 0.898734
92 YLC 0.529412 0.865854
93 YLB 0.529412 0.845238
94 ADP PO3 0.529412 0.893333
95 AMP DBH 0.526316 0.921053
96 6V0 0.525424 0.875
97 NAI 0.525424 0.886076
98 TXD 0.525424 0.886076
99 CNA 0.52459 0.909091
100 BIS 0.522523 0.839506
101 TXE 0.521008 0.886076
102 OMR 0.521008 0.855422
103 IOT 0.520661 0.813953
104 A3D 0.52 0.946667
105 MYR AMP 0.517857 0.843373
106 25L 0.517857 0.907895
107 AP0 0.516667 0.875
108 TYR AMP 0.513043 0.922078
109 AYB 0.512195 0.835294
110 LMS 0.510417 0.788235
111 ADP ALF 0.509434 0.82716
112 ALF ADP 0.509434 0.82716
113 MAP 0.509259 0.85
114 9K8 0.508929 0.777778
115 G3A 0.508621 0.898734
116 VO4 ADP 0.504673 0.883117
117 ADP VO4 0.504673 0.883117
118 GA7 0.504274 0.884615
119 G5P 0.504274 0.898734
120 YLA 0.504065 0.823529
121 T5A 0.504065 0.845238
122 NAD 0.504 0.933333
123 BT5 0.5 0.813953
124 AOC 0.5 0.779221
125 GTA 0.5 0.888889
126 80F 0.496063 0.845238
127 5AS 0.49505 0.764045
128 AMP NAD 0.492063 0.933333
129 AFH 0.491525 0.864198
130 ADP BMA 0.491071 0.896104
131 DZD 0.488189 0.864198
132 UP5 0.487603 0.897436
133 A A 0.486726 0.894737
134 YLY 0.484615 0.835294
135 F2R 0.484127 0.823529
136 AHZ 0.483333 0.865854
137 TSB 0.481818 0.802326
138 A5A 0.481481 0.811765
139 G5A 0.481132 0.764045
140 NAE 0.480916 0.947368
141 COD 0.480315 0.795455
142 UPA 0.479675 0.886076
143 4TC 0.479675 0.875
144 ARG AMP 0.478992 0.811765
145 5CD 0.478261 0.763158
146 XYA 0.477778 0.776316
147 RAB 0.477778 0.776316
148 ADN 0.477778 0.776316
149 EAD 0.477612 0.876543
150 NAQ 0.477273 0.923077
151 SSA 0.477064 0.764045
152 TAD 0.475 0.841463
153 M2T 0.473684 0.719512
154 N0B 0.473684 0.845238
155 LSS 0.473214 0.766667
156 VMS 0.472727 0.793103
157 52H 0.472727 0.784091
158 54H 0.472727 0.793103
159 6AD 0.472222 0.841463
160 PAP 0.471698 0.881579
161 AF3 ADP 3PG 0.471545 0.841463
162 A3P 0.470588 0.893333
163 ATP A A A 0.470085 0.906667
164 JB6 0.469565 0.8625
165 NAJ PZO 0.469231 0.851852
166 NVA LMS 0.469027 0.758242
167 53H 0.468468 0.784091
168 ADJ 0.468254 0.833333
169 5N5 0.467391 0.753247
170 LPA AMP 0.467213 0.821429
171 7MD 0.466667 0.843373
172 LEU LMS 0.464912 0.758242
173 A4P 0.464 0.804598
174 P1H 0.463768 0.855422
175 EP4 0.463158 0.7375
176 ZID 0.462687 0.946667
177 A4D 0.462366 0.753247
178 2A5 0.462264 0.825
179 3DH 0.459184 0.75641
180 PPS 0.458716 0.788235
181 DTA 0.458333 0.769231
182 ATR 0.457944 0.868421
183 8PZ 0.457627 0.784091
184 BTX 0.457364 0.802326
185 ITT 0.457143 0.868421
186 139 0.456693 0.853659
187 7MC 0.456 0.845238
188 5CA 0.455357 0.764045
189 8X1 0.455357 0.73913
190 3AM 0.454545 0.855263
191 YSA 0.453782 0.804598
192 MTA 0.453608 0.75641
193 A3N 0.45098 0.725
194 7D5 0.44898 0.810127
195 FNK 0.44898 0.808989
196 P5A 0.448276 0.731183
197 F2N 0.448052 0.818182
198 6FA 0.447552 0.890244
199 DSZ 0.447368 0.784091
200 NSS 0.447368 0.764045
201 7D3 0.446602 0.8125
202 A2R 0.446429 0.907895
203 6RE 0.445545 0.702381
204 SA8 0.444444 0.73494
205 ARU 0.443478 0.797619
206 7D4 0.443396 0.8125
207 MHZ 0.443396 0.685393
208 NDE 0.442857 0.934211
209 AR6 AR6 0.442623 0.92
210 A2P 0.442308 0.88
211 MAO 0.442308 0.744186
212 SFD 0.441379 0.757895
213 FDA 0.440559 0.837209
214 5X8 0.439252 0.769231
215 4YB 0.439024 0.806818
216 SMM 0.4375 0.712644
217 J7C 0.436893 0.710843
218 NDC 0.43662 0.898734
219 WSA 0.436508 0.793103
220 GSU 0.435897 0.784091
221 KAA 0.435897 0.73913
222 ZAS 0.435644 0.728395
223 4TA 0.435115 0.833333
224 0WD 0.435115 0.875
225 7C5 0.434426 0.846154
226 NAJ PYZ 0.433824 0.811765
227 GJV 0.432692 0.694118
228 S4M 0.432692 0.655556
229 EEM 0.432432 0.717647
230 FAS 0.431507 0.878049
231 FAD 0.431507 0.878049
232 A5D 0.431193 0.769231
233 62F 0.42953 0.888889
234 HFD 0.427273 0.85
235 FAY 0.426667 0.888889
236 FB0 0.426573 0.769231
237 SFG 0.425926 0.75641
238 G A A A 0.424242 0.875
239 V3L 0.423423 0.92
240 SAM 0.423423 0.717647
241 NPW 0.423077 0.843373
242 IMO 0.423077 0.88
243 N6P 0.418803 0.866667
244 FA9 0.417722 0.86747
245 P5F 0.416667 0.848837
246 NJP 0.416667 0.922078
247 AV2 0.415929 0.822785
248 2AM 0.415842 0.844156
249 NA7 0.415254 0.860759
250 A6D 0.415254 0.709302
251 V1N 0.414634 0.92
252 RFL 0.414474 0.847059
253 SAI 0.414414 0.740741
254 SAH 0.414414 0.75
255 NA0 0.414286 0.934211
256 649 0.414062 0.769231
257 A G 0.413534 0.886076
258 NEC 0.413462 0.730769
259 A3G 0.413462 0.759494
260 DSH 0.413462 0.690476
261 S7M 0.412281 0.717647
262 NDP 0.412214 0.875
263 8Q2 0.410853 0.777778
264 3AT 0.410714 0.87013
265 6IA 0.410714 0.797619
266 U A G G 0.410448 0.886076
267 0UM 0.410256 0.72619
268 TXP 0.409091 0.875
269 5AD 0.408602 0.72973
270 ANZ 0.408 0.783133
271 A7D 0.407407 0.7375
272 A3S 0.407407 0.769231
273 Z5A 0.407143 0.804598
274 GGZ 0.405172 0.764706
275 U A 0.404412 0.886076
276 N01 0.404412 0.933333
277 9JJ 0.403846 0.888889
278 OVE 0.403846 0.8125
279 2SA 0.403509 0.884615
280 NHD 0.402985 0.933333
281 71V 0.401869 0.817073
282 AVV 0.401709 0.829268
283 DCA 0.40146 0.786517
284 A3T 0.4 0.802632
285 DAT 0.4 0.8125
286 NAP 0.4 0.921053
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5wm2.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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