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
Ligand no: 1; Ligand: 00A; Similar ligands found: 344
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 AP5 0.686047 0.907895
10 ADP 0.686047 0.883117
11 B4P 0.686047 0.907895
12 5AL 0.681319 0.921053
13 8LE 0.681319 0.886076
14 AN2 0.678161 0.871795
15 AT4 0.678161 0.85
16 M33 0.670455 0.871795
17 8LQ 0.670213 0.897436
18 AD9 0.666667 0.860759
19 9SN 0.666667 0.961039
20 SRP 0.666667 0.897436
21 8LH 0.666667 0.897436
22 ACP 0.662921 0.860759
23 HEJ 0.662921 0.883117
24 ATP 0.662921 0.883117
25 B5M 0.66 0.910256
26 B5Y 0.66 0.910256
27 AQP 0.655556 0.883117
28 AR6 0.655556 0.907895
29 5FA 0.655556 0.883117
30 APR 0.655556 0.907895
31 AMP 0.654762 0.881579
32 A 0.654762 0.881579
33 WAQ 0.653061 0.875
34 ADX 0.651685 0.8
35 DLL 0.649485 0.946667
36 SAP 0.648352 0.839506
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 4AD 0.639175 0.886076
43 AMO 0.639175 0.897436
44 PRX 0.637363 0.8375
45 ACQ 0.634409 0.860759
46 ANP 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 HQG 0.625 0.896104
52 ATF 0.621053 0.897436
53 LAD 0.62 0.853659
54 PR8 0.62 0.843373
55 A22 0.618557 0.896104
56 A12 0.617977 0.85
57 AP2 0.617977 0.85
58 AHX 0.616162 0.841463
59 6YZ 0.614583 0.860759
60 ME8 0.613861 0.833333
61 PTJ 0.613861 0.864198
62 NB8 0.613861 0.864198
63 YAP 0.61165 0.910256
64 FA5 0.61165 0.922078
65 OAD 0.61 0.909091
66 ADQ 0.606061 0.909091
67 GAP 0.6 0.884615
68 3OD 0.598039 0.909091
69 AU1 0.597826 0.860759
70 9X8 0.594059 0.8625
71 LAQ 0.592593 0.833333
72 A3R 0.59 0.829268
73 A1R 0.59 0.829268
74 ADP MG 0.586957 0.881579
75 SON 0.586957 0.897436
76 APC 0.585106 0.85
77 4UV 0.584906 0.910256
78 M24 0.584746 0.936709
79 T99 0.583333 0.85
80 TAT 0.583333 0.85
81 DQV 0.583333 0.921053
82 OZV 0.58 0.883117
83 25A 0.58 0.907895
84 5SV 0.58 0.797619
85 APC MG 0.578947 0.858974
86 ADV 0.578947 0.873418
87 RBY 0.578947 0.873418
88 4UU 0.574074 0.910256
89 DAL AMP 0.57 0.896104
90 DND 0.567568 0.922078
91 NXX 0.567568 0.922078
92 4UW 0.567568 0.876543
93 BIS 0.567308 0.875
94 FYA 0.567308 0.871795
95 9ZD 0.564356 0.875
96 9ZA 0.564356 0.875
97 ATP MG 0.5625 0.881579
98 TYM 0.5625 0.922078
99 ADP PO3 0.5625 0.881579
100 25L 0.561905 0.896104
101 IOT 0.561404 0.804598
102 XAH 0.560748 0.811765
103 YLP 0.558559 0.813953
104 6V0 0.553571 0.864198
105 NAX 0.553571 0.843373
106 G3A 0.550459 0.864198
107 OMR 0.548673 0.823529
108 MYR AMP 0.54717 0.811765
109 G5P 0.545455 0.864198
110 48N 0.544643 0.864198
111 LMS 0.544444 0.77907
112 YLB 0.54386 0.813953
113 YLC 0.54386 0.833333
114 YLA 0.543103 0.813953
115 ADP ALF 0.54 0.8625
116 ALF ADP 0.54 0.8625
117 NAI 0.539823 0.875
118 TXD 0.539823 0.875
119 MAP 0.539216 0.839506
120 CNA 0.538462 0.897436
121 BT5 0.537815 0.804598
122 DZD 0.537815 0.853659
123 9K8 0.537736 0.769231
124 TXE 0.535088 0.875
125 ADP VO4 0.534653 0.871795
126 VO4 ADP 0.534653 0.871795
127 AOC 0.532609 0.769231
128 AFH 0.531532 0.924051
129 PAP 0.530612 0.87013
130 NAD 0.529412 0.921053
131 5CD 0.529412 0.8
132 TYR AMP 0.527273 0.886076
133 GTA 0.526786 0.833333
134 AYB 0.525424 0.804598
135 F2R 0.521008 0.813953
136 A3D 0.520661 0.909091
137 ADP BMA 0.518868 0.884615
138 GA7 0.517857 0.85
139 T5A 0.516949 0.813953
140 A3P 0.515789 0.881579
141 ATR 0.515152 0.857143
142 A A 0.514019 0.883117
143 UP5 0.513043 0.886076
144 ADN 0.511905 0.766234
145 XYA 0.511905 0.766234
146 RAB 0.511905 0.766234
147 5AS 0.510417 0.736264
148 G5A 0.51 0.755556
149 80F 0.508197 0.835294
150 ZID 0.507937 0.909091
151 DTA 0.505618 0.759494
152 2A5 0.50505 0.814815
153 SSA 0.504854 0.755556
154 ARG AMP 0.504425 0.802326
155 LPA AMP 0.504348 0.811765
156 AP0 0.504274 0.841463
157 4TC 0.504274 0.864198
158 COD 0.504132 0.766667
159 AMP NAD 0.504132 0.921053
160 5N5 0.5 0.74359
161 3AM 0.5 0.844156
162 PPS 0.5 0.77907
163 A4P 0.5 0.795455
164 A2R 0.5 0.896104
165 TAD 0.5 0.831325
166 YLY 0.496 0.804598
167 ATP A 0.495495 0.894737
168 ATP A A A 0.495495 0.894737
169 JB6 0.495413 0.851852
170 TSB 0.495238 0.772727
171 A5A 0.495146 0.781609
172 EP4 0.494382 0.707317
173 A4D 0.494253 0.74359
174 NAE 0.492063 0.886076
175 139 0.491667 0.843373
176 ADJ 0.491667 0.823529
177 UPA 0.491525 0.875
178 7MD 0.491228 0.833333
179 7D3 0.489583 0.802469
180 EAD 0.488372 0.843373
181 NAQ 0.488189 0.864198
182 AMP DBH 0.486726 0.860759
183 52H 0.485714 0.755556
184 54H 0.485714 0.764045
185 VMS 0.485714 0.764045
186 6AD 0.485437 0.809524
187 7D4 0.484848 0.802469
188 ITT 0.484848 0.833333
189 A2P 0.484536 0.868421
190 N0B 0.484375 0.835294
191 AHZ 0.482759 0.811765
192 53H 0.481132 0.755556
193 5CA 0.481132 0.755556
194 8X1 0.481132 0.731183
195 H1Q 0.48 0.846154
196 7D5 0.478261 0.8
197 P1H 0.473684 0.823529
198 6RE 0.473684 0.694118
199 3DH 0.473118 0.725
200 P5A 0.472727 0.723404
201 M2T 0.472527 0.690476
202 DSZ 0.472222 0.775281
203 NSS 0.472222 0.755556
204 LSS 0.472222 0.73913
205 SA8 0.470588 0.705882
206 AF3 ADP 3PG 0.470588 0.876543
207 NVA LMS 0.46789 0.731183
208 BTX 0.467742 0.793103
209 MTA 0.467391 0.725
210 7MC 0.466667 0.813953
211 HFD 0.466019 0.910256
212 JSQ 0.466019 0.910256
213 AR6 AR6 0.465517 0.907895
214 5X8 0.465347 0.759494
215 SFG 0.465347 0.746835
216 YSA 0.464912 0.775281
217 A3N 0.463918 0.716049
218 J7C 0.463918 0.702381
219 LEU LMS 0.463636 0.731183
220 NA7 0.463636 0.85
221 NDE 0.462687 0.897436
222 NJP 0.459677 0.886076
223 GSU 0.459459 0.775281
224 KAA 0.459459 0.731183
225 6MZ 0.459184 0.846154
226 NO7 0.457944 0.82716
227 2AM 0.457447 0.833333
228 7C5 0.456897 0.8125
229 A5D 0.456311 0.759494
230 8PZ 0.45614 0.775281
231 0WD 0.456 0.864198
232 FB0 0.455882 0.741935
233 NDC 0.455882 0.864198
234 ARU 0.454545 0.809524
235 MAO 0.454545 0.715909
236 B1U 0.452174 0.734043
237 SAI 0.451923 0.731707
238 SAH 0.451923 0.740741
239 IMO 0.44898 0.844156
240 ZAS 0.447917 0.719512
241 V3L 0.447619 0.907895
242 3AT 0.447619 0.858974
243 NAJ PZO 0.445312 0.841463
244 GJV 0.444444 0.686047
245 G A A A 0.444444 0.841463
246 S4M 0.444444 0.630435
247 NPW 0.443548 0.833333
248 EEM 0.443396 0.689655
249 NAJ PYZ 0.442748 0.86747
250 8Q2 0.442623 0.75
251 KOY 0.441667 0.820513
252 NZQ 0.44 0.853659
253 AV2 0.439252 0.8125
254 DSH 0.438776 0.682353
255 A3G 0.438776 0.75
256 4YB 0.436975 0.777778
257 DAT 0.436893 0.802469
258 ODP 0.436508 0.853659
259 AVV 0.436364 0.8875
260 S7M 0.435185 0.689655
261 SMM 0.435185 0.685393
262 WSA 0.434426 0.784091
263 SAM 0.433962 0.689655
264 DTP 0.433962 0.802469
265 J4G 0.433628 0.886076
266 A G 0.433071 0.851852
267 4TA 0.433071 0.802326
268 0UM 0.432432 0.697674
269 NDP 0.432 0.864198
270 DCA 0.430769 0.758242
271 U A G G 0.429688 0.851852
272 9JJ 0.42953 0.878049
273 OVE 0.428571 0.802469
274 NAP 0.428571 0.909091
275 TXP 0.428571 0.864198
276 FNK 0.427586 0.76087
277 LQJ 0.42735 0.883117
278 MHZ 0.427184 0.659341
279 2SA 0.425926 0.873418
280 6FA 0.425532 0.813953
281 1DG 0.425373 0.864198
282 TAP 0.425373 0.851852
283 DG1 0.425373 0.864198
284 A6D 0.424779 0.701149
285 01A 0.424658 0.804348
286 NEC 0.424242 0.7
287 649 0.422764 0.741935
288 NA0 0.422222 0.897436
289 5AD 0.420455 0.697368
290 ETB 0.419847 0.766667
291 FAS 0.41958 0.823529
292 FAD 0.41958 0.823529
293 SFD 0.41958 0.714286
294 FDA 0.41844 0.786517
295 OZP 0.418033 0.746988
296 Y3J 0.417582 0.723684
297 7DD 0.417476 0.87013
298 A7D 0.417476 0.728395
299 A3S 0.417476 0.759494
300 AMZ 0.416667 0.833333
301 C2R 0.416667 0.846154
302 AAT 0.416667 0.666667
303 62X 0.415929 0.666667
304 FAY 0.414966 0.833333
305 P5F 0.414474 0.797753
306 GGZ 0.414414 0.755814
307 KB1 0.413793 0.780488
308 0T1 0.413534 0.758242
309 COA 0.413534 0.758242
310 PGS 0.413462 0.785714
311 A A A 0.412281 0.848101
312 K15 0.412281 0.681818
313 U A 0.412214 0.875
314 RFL 0.412162 0.795455
315 71V 0.411765 0.807229
316 V1N 0.411765 0.907895
317 6C6 0.411215 0.804878
318 NHD 0.410853 0.896104
319 XNP 0.410853 0.821429
320 GEK 0.410714 0.73494
321 N5O 0.41 0.716049
322 A3T 0.409524 0.769231
323 F2N 0.409091 0.769231
324 FAM 0.408759 0.78022
325 62F 0.408163 0.811765
326 6IA 0.407407 0.767442
327 AAM 0.405941 0.881579
328 7DT 0.40566 0.87013
329 APU 0.404762 0.8625
330 CAO 0.404412 0.734043
331 AMX 0.404412 0.766667
332 COS 0.404412 0.741935
333 30N 0.404412 0.69697
334 Z5A 0.404412 0.775281
335 N6P 0.403509 0.855263
336 FYN 0.402878 0.758242
337 N5A 0.401961 0.691358
338 CMX 0.40146 0.777778
339 SCO 0.40146 0.777778
340 SOP 0.4 0.741935
341 7D7 0.4 0.696203
342 YZS 0.4 0.676471
343 KGP 0.4 0.676471
344 PO4 PO4 A A A A PO4 0.4 0.868421
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: 6
This union binding pocket(no: 3) in the query (biounit: 3cw9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1V25 ANP 41.6667
2 1AMU AMP 42.8571
3 5N9X 8QN 44.8413
4 5N9X ATP 44.8413
5 5X8G S0N 49.2784
6 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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