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: 320
No: Ligand ECFP6 Tc MDL keys Tc
1 00A 1 1
2 OOB 0.816092 0.946667
3 CA0 0.729412 0.909091
4 A2D 0.710843 0.907895
5 3UK 0.694737 0.934211
6 BA3 0.694118 0.907895
7 B5V 0.6875 0.922078
8 B4P 0.686047 0.907895
9 ADP 0.686047 0.883117
10 AP5 0.686047 0.907895
11 5AL 0.681319 0.921053
12 AT4 0.678161 0.85
13 AN2 0.678161 0.871795
14 M33 0.670455 0.871795
15 9SN 0.666667 0.961039
16 SRP 0.666667 0.897436
17 AD9 0.666667 0.860759
18 ATP 0.662921 0.883117
19 ACP 0.662921 0.860759
20 HEJ 0.662921 0.883117
21 B5M 0.66 0.910256
22 B5Y 0.66 0.910256
23 5FA 0.655556 0.883117
24 AQP 0.655556 0.883117
25 AR6 0.655556 0.907895
26 APR 0.655556 0.907895
27 A 0.654762 0.881579
28 AMP 0.654762 0.881579
29 WAQ 0.653061 0.875
30 ADX 0.651685 0.8
31 DLL 0.649485 0.946667
32 AGS 0.648352 0.839506
33 SAP 0.648352 0.839506
34 1ZZ 0.646465 0.833333
35 8QN 0.645833 0.921053
36 50T 0.644444 0.848101
37 4AD 0.639175 0.886076
38 PAJ 0.639175 0.853659
39 AMO 0.639175 0.897436
40 PRX 0.637363 0.8375
41 ANP 0.634409 0.860759
42 ACQ 0.634409 0.860759
43 ABM 0.632184 0.858974
44 TXA 0.63 0.897436
45 SRA 0.627907 0.8375
46 ATF 0.621053 0.897436
47 PR8 0.62 0.843373
48 LAD 0.62 0.853659
49 A22 0.618557 0.896104
50 AP2 0.617977 0.85
51 A12 0.617977 0.85
52 AHX 0.616162 0.841463
53 6YZ 0.614583 0.860759
54 ME8 0.613861 0.833333
55 NB8 0.613861 0.864198
56 PTJ 0.613861 0.864198
57 FA5 0.61165 0.922078
58 YAP 0.61165 0.910256
59 OAD 0.61 0.909091
60 ADQ 0.606061 0.909091
61 GAP 0.6 0.884615
62 3OD 0.598039 0.909091
63 AU1 0.597826 0.860759
64 9X8 0.594059 0.8625
65 LAQ 0.592593 0.833333
66 A3R 0.59 0.829268
67 A1R 0.59 0.829268
68 SON 0.586957 0.897436
69 APC 0.585106 0.85
70 4UV 0.584906 0.910256
71 M24 0.584746 0.936709
72 DQV 0.583333 0.921053
73 TAT 0.583333 0.85
74 T99 0.583333 0.85
75 5SV 0.58 0.797619
76 25A 0.58 0.907895
77 ADV 0.578947 0.873418
78 RBY 0.578947 0.873418
79 4UU 0.574074 0.910256
80 DAL AMP 0.57 0.896104
81 4UW 0.567568 0.876543
82 DND 0.567568 0.922078
83 NXX 0.567568 0.922078
84 FYA 0.567308 0.871795
85 BIS 0.567308 0.875
86 9ZD 0.564356 0.875
87 9ZA 0.564356 0.875
88 ADP PO3 0.5625 0.881579
89 TYM 0.5625 0.922078
90 25L 0.561905 0.896104
91 IOT 0.561404 0.804598
92 XAH 0.560748 0.811765
93 YLP 0.558559 0.813953
94 NAX 0.553571 0.843373
95 6V0 0.553571 0.864198
96 G3A 0.550459 0.864198
97 OMR 0.548673 0.823529
98 MYR AMP 0.54717 0.811765
99 G5P 0.545455 0.864198
100 48N 0.544643 0.864198
101 LMS 0.544444 0.77907
102 YLC 0.54386 0.833333
103 YLB 0.54386 0.813953
104 YLA 0.543103 0.813953
105 ALF ADP 0.54 0.8625
106 ADP ALF 0.54 0.8625
107 NAI 0.539823 0.875
108 TXD 0.539823 0.875
109 MAP 0.539216 0.839506
110 CNA 0.538462 0.897436
111 DZD 0.537815 0.853659
112 BT5 0.537815 0.804598
113 9K8 0.537736 0.769231
114 TXE 0.535088 0.875
115 ADP VO4 0.534653 0.871795
116 VO4 ADP 0.534653 0.871795
117 AOC 0.532609 0.769231
118 AFH 0.531532 0.924051
119 PAP 0.530612 0.87013
120 NAD 0.529412 0.921053
121 5CD 0.529412 0.8
122 TYR AMP 0.527273 0.886076
123 GTA 0.526786 0.833333
124 AYB 0.525424 0.804598
125 F2R 0.521008 0.813953
126 A3D 0.520661 0.909091
127 ADP BMA 0.518868 0.884615
128 GA7 0.517857 0.85
129 T5A 0.516949 0.813953
130 A3P 0.515789 0.881579
131 ATR 0.515152 0.857143
132 A A 0.514019 0.883117
133 UP5 0.513043 0.886076
134 RAB 0.511905 0.766234
135 ADN 0.511905 0.766234
136 XYA 0.511905 0.766234
137 5AS 0.510417 0.736264
138 G5A 0.51 0.755556
139 80F 0.508197 0.835294
140 ZID 0.507937 0.909091
141 DTA 0.505618 0.759494
142 2A5 0.50505 0.814815
143 SSA 0.504854 0.755556
144 ARG AMP 0.504425 0.802326
145 LPA AMP 0.504348 0.811765
146 AP0 0.504274 0.841463
147 4TC 0.504274 0.864198
148 COD 0.504132 0.766667
149 AMP NAD 0.504132 0.921053
150 PPS 0.5 0.77907
151 TAD 0.5 0.831325
152 A4P 0.5 0.795455
153 A2R 0.5 0.896104
154 5N5 0.5 0.74359
155 3AM 0.5 0.844156
156 YLY 0.496 0.804598
157 ATP A A A 0.495495 0.894737
158 JB6 0.495413 0.851852
159 TSB 0.495238 0.772727
160 A5A 0.495146 0.781609
161 EP4 0.494382 0.707317
162 A4D 0.494253 0.74359
163 NAE 0.492063 0.886076
164 ADJ 0.491667 0.823529
165 139 0.491667 0.843373
166 UPA 0.491525 0.875
167 7MD 0.491228 0.833333
168 7D3 0.489583 0.802469
169 EAD 0.488372 0.843373
170 NAQ 0.488189 0.864198
171 AMP DBH 0.486726 0.860759
172 54H 0.485714 0.764045
173 52H 0.485714 0.755556
174 VMS 0.485714 0.764045
175 6AD 0.485437 0.809524
176 7D4 0.484848 0.802469
177 ITT 0.484848 0.833333
178 A2P 0.484536 0.868421
179 N0B 0.484375 0.835294
180 AHZ 0.482759 0.811765
181 5CA 0.481132 0.755556
182 8X1 0.481132 0.731183
183 53H 0.481132 0.755556
184 7D5 0.478261 0.8
185 P1H 0.473684 0.823529
186 6RE 0.473684 0.694118
187 3DH 0.473118 0.725
188 P5A 0.472727 0.723404
189 M2T 0.472527 0.690476
190 NSS 0.472222 0.755556
191 DSZ 0.472222 0.775281
192 LSS 0.472222 0.73913
193 AF3 ADP 3PG 0.470588 0.876543
194 SA8 0.470588 0.705882
195 NVA LMS 0.46789 0.731183
196 BTX 0.467742 0.793103
197 MTA 0.467391 0.725
198 7MC 0.466667 0.813953
199 HFD 0.466019 0.910256
200 AR6 AR6 0.465517 0.907895
201 SFG 0.465347 0.746835
202 5X8 0.465347 0.759494
203 YSA 0.464912 0.775281
204 A3N 0.463918 0.716049
205 J7C 0.463918 0.702381
206 NA7 0.463636 0.85
207 LEU LMS 0.463636 0.731183
208 NDE 0.462687 0.897436
209 NJP 0.459677 0.886076
210 GSU 0.459459 0.775281
211 KAA 0.459459 0.731183
212 2AM 0.457447 0.833333
213 7C5 0.456897 0.8125
214 A5D 0.456311 0.759494
215 8PZ 0.45614 0.775281
216 0WD 0.456 0.864198
217 FB0 0.455882 0.741935
218 NDC 0.455882 0.864198
219 ARU 0.454545 0.809524
220 MAO 0.454545 0.715909
221 SAI 0.451923 0.731707
222 SAH 0.451923 0.740741
223 IMO 0.44898 0.844156
224 ZAS 0.447917 0.719512
225 3AT 0.447619 0.858974
226 V3L 0.447619 0.907895
227 NAJ PZO 0.445312 0.841463
228 S4M 0.444444 0.630435
229 GJV 0.444444 0.686047
230 G A A A 0.444444 0.841463
231 NPW 0.443548 0.833333
232 EEM 0.443396 0.689655
233 NAJ PYZ 0.442748 0.86747
234 8Q2 0.442623 0.75
235 NZQ 0.44 0.853659
236 AV2 0.439252 0.8125
237 DSH 0.438776 0.682353
238 A3G 0.438776 0.75
239 4YB 0.436975 0.777778
240 DAT 0.436893 0.802469
241 ODP 0.436508 0.853659
242 AVV 0.436364 0.8875
243 SMM 0.435185 0.685393
244 S7M 0.435185 0.689655
245 WSA 0.434426 0.784091
246 SAM 0.433962 0.689655
247 DTP 0.433962 0.802469
248 4TA 0.433071 0.802326
249 A G 0.433071 0.851852
250 0UM 0.432432 0.697674
251 NDP 0.432 0.864198
252 DCA 0.430769 0.758242
253 U A G G 0.429688 0.851852
254 9JJ 0.42953 0.878049
255 NAP 0.428571 0.909091
256 OVE 0.428571 0.802469
257 TXP 0.428571 0.864198
258 FNK 0.427586 0.76087
259 MHZ 0.427184 0.659341
260 2SA 0.425926 0.873418
261 6FA 0.425532 0.813953
262 DG1 0.425373 0.864198
263 TAP 0.425373 0.851852
264 1DG 0.425373 0.864198
265 A6D 0.424779 0.701149
266 01A 0.424658 0.804348
267 NEC 0.424242 0.7
268 649 0.422764 0.741935
269 NA0 0.422222 0.897436
270 5AD 0.420455 0.697368
271 ETB 0.419847 0.766667
272 FAD 0.41958 0.823529
273 SFD 0.41958 0.714286
274 FAS 0.41958 0.823529
275 FDA 0.41844 0.786517
276 Y3J 0.417582 0.723684
277 A3S 0.417476 0.759494
278 7DD 0.417476 0.87013
279 A7D 0.417476 0.728395
280 AMZ 0.416667 0.833333
281 C2R 0.416667 0.846154
282 AAT 0.416667 0.666667
283 62X 0.415929 0.666667
284 FAY 0.414966 0.833333
285 P5F 0.414474 0.797753
286 GGZ 0.414414 0.755814
287 KB1 0.413793 0.780488
288 0T1 0.413534 0.758242
289 COA 0.413534 0.758242
290 PGS 0.413462 0.785714
291 K15 0.412281 0.681818
292 A A A 0.412281 0.848101
293 U A 0.412214 0.875
294 RFL 0.412162 0.795455
295 71V 0.411765 0.807229
296 V1N 0.411765 0.907895
297 6C6 0.411215 0.804878
298 NHD 0.410853 0.896104
299 XNP 0.410853 0.821429
300 GEK 0.410714 0.73494
301 A3T 0.409524 0.769231
302 F2N 0.409091 0.769231
303 FAM 0.408759 0.78022
304 62F 0.408163 0.811765
305 6IA 0.407407 0.767442
306 AAM 0.405941 0.881579
307 7DT 0.40566 0.87013
308 APU 0.404762 0.8625
309 Z5A 0.404412 0.775281
310 COS 0.404412 0.741935
311 CAO 0.404412 0.734043
312 AMX 0.404412 0.766667
313 30N 0.404412 0.69697
314 N6P 0.403509 0.855263
315 FYN 0.402878 0.758242
316 CMX 0.40146 0.777778
317 SCO 0.40146 0.777778
318 SOP 0.4 0.741935
319 PO4 PO4 A A A A PO4 0.4 0.868421
320 7D7 0.4 0.696203
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: 3
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
Pocket No.: 3; Query (leader) PDB : 3CW9; 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: 3) in the query (biounit: 3cw9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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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