Receptor
PDB id Resolution Class Description Source Keywords
3CW8 2.25 Å EC: 6.2.1.33 4-CHLOROBENZOYL-COA LIGASE/SYNTHETASE, BOUND TO 4CBA-ADENYLA ALCALIGENES SP. ADENYLATE-FORMING ENZYMES ACYL-COA LIGASE LIGASE
Ref.: STRUCTURAL CHARACTERIZATION OF A 140 DEGREES DOMAIN IN THE TWO-STEP REACTION CATALYZED BY 4-CHLOROBENZO LIGASE. BIOCHEMISTRY V. 47 8016 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
00A X:909;
 Valid;
 none;
 submit data
485.772 C17 H17 Cl N5 O8 P c1cc(...
EDO X:801;
X:802;
X:803;
X:804;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CW9 2 Å EC: 6.2.1.33 4-CHLOROBENZOYL-COA LIGASE/SYNTHETASE IN THE THIOESTER-FORMI CONFORMATION, BOUND TO 4-CHLOROPHENACYL-COA ALCALIGENES SP. ADENYLATE-FORMING ENZYMES ACYL-COA LIGASE DOMAIN ALTERNATILIGASE
Ref.: STRUCTURAL CHARACTERIZATION OF A 140 DEGREES DOMAIN IN THE TWO-STEP REACTION CATALYZED BY 4-CHLOROBENZO LIGASE. BIOCHEMISTRY V. 47 8016 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CW9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 1T5D - 174 C7 H5 Cl O2 c1cc(ccc1C....
3 2QVZ - 3BZ C7 H5 Cl O2 c1cc(cc(c1....
4 3CW8 - 00A C17 H17 Cl N5 O8 P c1cc(ccc1C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CW9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 1T5D - 174 C7 H5 Cl O2 c1cc(ccc1C....
3 2QVZ - 3BZ C7 H5 Cl O2 c1cc(cc(c1....
4 3CW8 - 00A C17 H17 Cl N5 O8 P c1cc(ccc1C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3CW9 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 1T5D - 174 C7 H5 Cl O2 c1cc(ccc1C....
3 2QVZ - 3BZ C7 H5 Cl O2 c1cc(cc(c1....
4 3CW8 - 00A C17 H17 Cl N5 O8 P c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 00A; Similar ligands found: 363
No: Ligand ECFP6 Tc MDL keys Tc
1 00A 1 1
2 OOB 0.816092 0.946667
3 CA0 0.729412 0.909091
4 KG4 0.72093 0.909091
5 A2D 0.710843 0.907895
6 3UK 0.694737 0.934211
7 BA3 0.694118 0.907895
8 B5V 0.6875 0.922078
9 ADP 0.686047 0.883117
10 AP5 0.686047 0.907895
11 B4P 0.686047 0.907895
12 8LE 0.681319 0.886076
13 5AL 0.681319 0.921053
14 AT4 0.678161 0.85
15 AN2 0.678161 0.871795
16 M33 0.670455 0.871795
17 QA7 0.670213 0.886076
18 8LQ 0.670213 0.897436
19 SRP 0.666667 0.897436
20 8LH 0.666667 0.897436
21 AD9 0.666667 0.860759
22 9SN 0.666667 0.961039
23 ATP 0.662921 0.883117
24 ACP 0.662921 0.860759
25 HEJ 0.662921 0.883117
26 B5Y 0.66 0.910256
27 B5M 0.66 0.910256
28 AQP 0.655556 0.883117
29 5FA 0.655556 0.883117
30 APR 0.655556 0.907895
31 AR6 0.655556 0.907895
32 A 0.654762 0.881579
33 AMP 0.654762 0.881579
34 WAQ 0.653061 0.875
35 ADX 0.651685 0.8
36 DLL 0.649485 0.946667
37 AGS 0.648352 0.839506
38 1ZZ 0.646465 0.833333
39 8QN 0.645833 0.921053
40 50T 0.644444 0.848101
41 PAJ 0.639175 0.853659
42 AMO 0.639175 0.897436
43 4AD 0.639175 0.886076
44 PRX 0.637363 0.8375
45 ANP 0.634409 0.860759
46 ACQ 0.634409 0.860759
47 ABM 0.632184 0.858974
48 45A 0.632184 0.858974
49 TXA 0.63 0.897436
50 SRA 0.627907 0.8375
51 AMP MG 0.627907 0.868421
52 HQG 0.625 0.896104
53 ATF 0.621053 0.897436
54 PR8 0.62 0.843373
55 LAD 0.62 0.853659
56 A22 0.618557 0.896104
57 A12 0.617977 0.85
58 AP2 0.617977 0.85
59 AHX 0.616162 0.841463
60 6YZ 0.614583 0.860759
61 NB8 0.613861 0.864198
62 ME8 0.613861 0.833333
63 PTJ 0.613861 0.864198
64 FA5 0.61165 0.922078
65 V2G 0.610526 0.864198
66 OAD 0.61 0.909091
67 ADQ 0.606061 0.909091
68 GAP 0.6 0.884615
69 3OD 0.598039 0.909091
70 AU1 0.597826 0.860759
71 9X8 0.594059 0.8625
72 LAQ 0.592593 0.833333
73 A1R 0.59 0.829268
74 A3R 0.59 0.829268
75 ADP MG 0.586957 0.881579
76 SON 0.586957 0.897436
77 ADP BEF 0.586957 0.881579
78 APC 0.585106 0.85
79 4UV 0.584906 0.910256
80 M24 0.584746 0.936709
81 JNT 0.584158 0.860759
82 DQV 0.583333 0.921053
83 TAT 0.583333 0.85
84 T99 0.583333 0.85
85 5SV 0.58 0.797619
86 25A 0.58 0.907895
87 OZV 0.58 0.883117
88 ADV 0.578947 0.873418
89 RBY 0.578947 0.873418
90 APC MG 0.578947 0.858974
91 4UU 0.574074 0.910256
92 DAL AMP 0.57 0.896104
93 4UW 0.567568 0.876543
94 DND 0.567568 0.922078
95 FYA 0.567308 0.871795
96 BIS 0.567308 0.875
97 9ZD 0.564356 0.875
98 9ZA 0.564356 0.875
99 ADP PO3 0.5625 0.881579
100 ATP MG 0.5625 0.881579
101 TYM 0.5625 0.922078
102 25L 0.561905 0.896104
103 IOT 0.561404 0.804598
104 XAH 0.560748 0.811765
105 YLP 0.558559 0.813953
106 BEF ADP 0.556701 0.858974
107 6V0 0.553571 0.864198
108 NAX 0.553571 0.843373
109 KMQ 0.551402 0.873418
110 G3A 0.550459 0.864198
111 OMR 0.548673 0.823529
112 MYR AMP 0.54717 0.811765
113 G5P 0.545455 0.864198
114 48N 0.544643 0.864198
115 LMS 0.544444 0.77907
116 YLB 0.54386 0.813953
117 YLC 0.54386 0.833333
118 YLA 0.543103 0.813953
119 ALF ADP 0.54 0.8625
120 ANP MG 0.54 0.871795
121 VO4 ADP 0.54 0.860759
122 TXD 0.539823 0.875
123 NAI 0.539823 0.875
124 MAP 0.539216 0.839506
125 CNA 0.538462 0.897436
126 DZD 0.537815 0.853659
127 BT5 0.537815 0.804598
128 9K8 0.537736 0.769231
129 TXE 0.535088 0.875
130 AOC 0.532609 0.769231
131 AFH 0.531532 0.924051
132 PAP 0.530612 0.87013
133 L3W 0.530435 0.873418
134 NAD 0.529412 0.921053
135 5CD 0.529412 0.8
136 GTA 0.526786 0.833333
137 AYB 0.525424 0.804598
138 F2R 0.521008 0.813953
139 A3D 0.520661 0.909091
140 ADP BMA 0.518868 0.884615
141 GA7 0.517857 0.85
142 T5A 0.516949 0.813953
143 A3P 0.515789 0.881579
144 ATR 0.515152 0.857143
145 UP5 0.513043 0.886076
146 ADN 0.511905 0.766234
147 XYA 0.511905 0.766234
148 RAB 0.511905 0.766234
149 5AS 0.510417 0.736264
150 G5A 0.51 0.755556
151 80F 0.508197 0.835294
152 ZID 0.507937 0.909091
153 DTA 0.505618 0.759494
154 2A5 0.50505 0.814815
155 SSA 0.504854 0.755556
156 ARG AMP 0.504425 0.802326
157 LPA AMP 0.504348 0.811765
158 4TC 0.504274 0.864198
159 AP0 0.504274 0.841463
160 COD 0.504132 0.766667
161 AMP NAD 0.504132 0.921053
162 D4F 0.504 0.855422
163 A2R 0.5 0.896104
164 3AM 0.5 0.844156
165 5N5 0.5 0.74359
166 A4P 0.5 0.795455
167 TAD 0.5 0.831325
168 PPS 0.5 0.77907
169 YLY 0.496 0.804598
170 ATP A 0.495495 0.894737
171 ATP A A A 0.495495 0.894737
172 JB6 0.495413 0.851852
173 TSB 0.495238 0.772727
174 A5A 0.495146 0.781609
175 EP4 0.494382 0.707317
176 A4D 0.494253 0.74359
177 NAE 0.492063 0.886076
178 ADJ 0.491667 0.823529
179 139 0.491667 0.843373
180 NAD IBO 0.491525 0.907895
181 NAD TDB 0.491525 0.907895
182 UPA 0.491525 0.875
183 7MD 0.491228 0.833333
184 7D3 0.489583 0.802469
185 EAD 0.488372 0.843373
186 NAQ 0.488189 0.864198
187 AMP DBH 0.486726 0.860759
188 VMS 0.485714 0.764045
189 52H 0.485714 0.755556
190 54H 0.485714 0.764045
191 6AD 0.485437 0.809524
192 ITT 0.484848 0.833333
193 7D4 0.484848 0.802469
194 A2P 0.484536 0.868421
195 N0B 0.484375 0.835294
196 AHZ 0.482759 0.811765
197 5CA 0.481132 0.755556
198 53H 0.481132 0.755556
199 8X1 0.481132 0.731183
200 H1Q 0.48 0.846154
201 7D5 0.478261 0.8
202 LEU LMS 0.477064 0.728261
203 6RE 0.473684 0.694118
204 P1H 0.473684 0.823529
205 3DH 0.473118 0.725
206 P5A 0.472727 0.723404
207 M2T 0.472527 0.690476
208 LSS 0.472222 0.73913
209 DSZ 0.472222 0.775281
210 NSS 0.472222 0.755556
211 ALF ADP 3PG 0.470588 0.876543
212 SA8 0.470588 0.705882
213 AF3 ADP 3PG 0.470588 0.876543
214 NVA LMS 0.46789 0.731183
215 BTX 0.467742 0.793103
216 MTA 0.467391 0.725
217 Q34 0.466667 0.77381
218 7MC 0.466667 0.813953
219 HFD 0.466019 0.910256
220 JSQ 0.466019 0.910256
221 AR6 AR6 0.465517 0.907895
222 5X8 0.465347 0.759494
223 SFG 0.465347 0.746835
224 YSA 0.464912 0.775281
225 A3N 0.463918 0.716049
226 J7C 0.463918 0.702381
227 NA7 0.463636 0.85
228 NDE 0.462687 0.897436
229 NWW 0.460674 0.710526
230 NJP 0.459677 0.886076
231 GSU 0.459459 0.775281
232 KAA 0.459459 0.731183
233 6MZ 0.459184 0.846154
234 NO7 0.457944 0.82716
235 2AM 0.457447 0.833333
236 7C5 0.456897 0.8125
237 A5D 0.456311 0.759494
238 8PZ 0.45614 0.775281
239 0WD 0.456 0.864198
240 NDC 0.455882 0.864198
241 FB0 0.455882 0.741935
242 MAO 0.454545 0.715909
243 ARU 0.454545 0.809524
244 B1U 0.452174 0.734043
245 SAI 0.451923 0.731707
246 SAH 0.451923 0.740741
247 CUU 0.45098 0.858974
248 IMO 0.44898 0.844156
249 V47 0.448598 0.802632
250 ZAS 0.447917 0.719512
251 V3L 0.447619 0.907895
252 3AT 0.447619 0.858974
253 R2V 0.446429 0.741573
254 NAJ PZO 0.445312 0.841463
255 GJV 0.444444 0.686047
256 Q2P 0.444444 0.77381
257 S4M 0.444444 0.630435
258 NPW 0.443548 0.833333
259 EEM 0.443396 0.689655
260 NAJ PYZ 0.442748 0.86747
261 8Q2 0.442623 0.75
262 KOY 0.441667 0.820513
263 NZQ 0.44 0.853659
264 38V 0.439394 0.833333
265 AV2 0.439252 0.8125
266 DSH 0.438776 0.682353
267 A3G 0.438776 0.75
268 O02 0.438095 0.819277
269 4YB 0.436975 0.777778
270 DAT 0.436893 0.802469
271 ODP 0.436508 0.853659
272 AVV 0.436364 0.8875
273 QXP 0.436364 0.741573
274 SMM 0.435185 0.685393
275 S7M 0.435185 0.689655
276 WSA 0.434426 0.784091
277 SAM 0.433962 0.689655
278 DTP 0.433962 0.802469
279 J4G 0.433628 0.886076
280 4TA 0.433071 0.802326
281 0UM 0.432432 0.697674
282 NDP 0.432 0.864198
283 DCA 0.430769 0.758242
284 9JJ 0.42953 0.878049
285 NAP 0.428571 0.909091
286 OVE 0.428571 0.802469
287 TXP 0.428571 0.864198
288 FNK 0.427586 0.76087
289 LQJ 0.42735 0.883117
290 MHZ 0.427184 0.659341
291 2SA 0.425926 0.873418
292 6FA 0.425532 0.813953
293 DG1 0.425373 0.864198
294 1DG 0.425373 0.864198
295 TAP 0.425373 0.851852
296 A6D 0.424779 0.701149
297 QXG 0.424779 0.733333
298 01A 0.424658 0.804348
299 NEC 0.424242 0.7
300 649 0.422764 0.741935
301 NA0 0.422222 0.897436
302 5AD 0.420455 0.697368
303 ETB 0.419847 0.766667
304 FAD 0.41958 0.823529
305 FAS 0.41958 0.823529
306 SFD 0.41958 0.714286
307 K3K 0.418803 0.753086
308 FDA 0.41844 0.786517
309 OZP 0.418033 0.746988
310 Y3J 0.417582 0.723684
311 7DD 0.417476 0.87013
312 A3S 0.417476 0.759494
313 A7D 0.417476 0.728395
314 C2R 0.416667 0.846154
315 AAT 0.416667 0.666667
316 AMZ 0.416667 0.833333
317 62X 0.415929 0.666667
318 FAY 0.414966 0.833333
319 P5F 0.414474 0.797753
320 GGZ 0.414414 0.755814
321 KB1 0.413793 0.780488
322 NAD BBN 0.413793 0.813953
323 0T1 0.413534 0.758242
324 COA 0.413534 0.758242
325 PGS 0.413462 0.785714
326 NWQ 0.412371 0.692308
327 K15 0.412281 0.681818
328 RFL 0.412162 0.795455
329 K3E 0.411765 0.743902
330 71V 0.411765 0.807229
331 V1N 0.411765 0.907895
332 6C6 0.411215 0.804878
333 XNP 0.410853 0.821429
334 NHD 0.410853 0.896104
335 GEK 0.410714 0.73494
336 N5O 0.41 0.716049
337 A3T 0.409524 0.769231
338 F2N 0.409091 0.769231
339 FAM 0.408759 0.78022
340 62F 0.408163 0.811765
341 NAD CJ3 0.408163 0.786517
342 Q2M 0.408 0.689655
343 6IA 0.407407 0.767442
344 AAM 0.405941 0.881579
345 7DT 0.40566 0.87013
346 K2R 0.405172 0.871795
347 APU 0.404762 0.8625
348 Z5A 0.404412 0.775281
349 AMX 0.404412 0.766667
350 COS 0.404412 0.741935
351 CAO 0.404412 0.734043
352 30N 0.404412 0.69697
353 N6P 0.403509 0.855263
354 FYN 0.402878 0.758242
355 N5A 0.401961 0.691358
356 KXW 0.401639 0.72619
357 SCO 0.40146 0.777778
358 CMX 0.40146 0.777778
359 YZS 0.4 0.676471
360 KGP 0.4 0.676471
361 SOP 0.4 0.741935
362 7D7 0.4 0.696203
363 PO4 PO4 A A A A PO4 0.4 0.868421
Similar Ligands (3D)
Ligand no: 1; Ligand: 00A; 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 : 3CW9; Ligand: 01A; 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: 3cw9.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3CW9; Ligand: AMP; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 3cw9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1AMU AMP 42.8571
2 5N9X 8QN 44.8413
3 5X8G S0N 49.2784
4 5X8G S0N 49.2784
Pocket No.: 3; Query (leader) PDB : 3CW9; Ligand: AMP; Similar sites found with APoc: 7
This union binding pocket(no: 3) in the query (biounit: 3cw9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 6OZ1 AMP 35.7143
2 1V25 ANP 41.6667
3 1AMU AMP 42.8571
4 5N9X 8QN 44.8413
5 5N9X ATP 44.8413
6 5X8G S0N 49.2784
7 5X8G S0N 49.2784
Pocket No.: 4; Query (leader) PDB : 3CW9; Ligand: 01A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3cw9.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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