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Receptor
PDB id Resolution Class Description Source Keywords
5WM3 1.68 Å EC: 6.-.-.- CRYSTAL STRUCTURE OF CAHJ IN COMPLEX WITH SALICYL ADENYLATE 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
GOL A:607;
A:606;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:602;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
B5V A:601;
Valid;
none;
submit data
467.327 C17 H18 N5 O9 P c1ccc...
ACT A:605;
A:603;
A:604;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
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: B5V; Similar ligands found: 297
No: Ligand ECFP6 Tc MDL keys Tc
1 B5V 1 1
2 3UK 0.811111 0.986301
3 B5Y 0.75 0.986486
4 OOB 0.73913 0.972603
5 B5M 0.731959 0.986486
6 CA0 0.712644 0.933333
7 9SN 0.704082 0.935065
8 00A 0.6875 0.922078
9 A2D 0.674419 0.932432
10 DLL 0.670103 0.972603
11 5AL 0.666667 0.945946
12 BA3 0.659091 0.932432
13 SRP 0.652632 0.921053
14 B4P 0.651685 0.932432
15 ADP 0.651685 0.906667
16 AP5 0.651685 0.932432
17 AN2 0.644444 0.894737
18 AT4 0.644444 0.871795
19 PAJ 0.642857 0.875
20 AMP 0.639535 0.905405
21 A 0.639535 0.905405
22 ADX 0.637363 0.819277
23 M33 0.637363 0.894737
24 AD9 0.634409 0.883117
25 8QN 0.632653 0.945946
26 FA5 0.631068 0.946667
27 ATP 0.630435 0.906667
28 50T 0.630435 0.87013
29 HEJ 0.630435 0.906667
30 ACP 0.630435 0.883117
31 4AD 0.626263 0.909091
32 AMO 0.626263 0.921053
33 PR8 0.623762 0.864198
34 WAQ 0.623762 0.897436
35 LAD 0.623762 0.875
36 AR6 0.623656 0.932432
37 AQP 0.623656 0.906667
38 PRX 0.623656 0.858974
39 APR 0.623656 0.932432
40 5FA 0.623656 0.906667
41 A12 0.622222 0.871795
42 AP2 0.622222 0.871795
43 ABM 0.617977 0.881579
44 1ZZ 0.617647 0.853659
45 ME8 0.617647 0.853659
46 SAP 0.617021 0.860759
47 AGS 0.617021 0.860759
48 YAP 0.615385 0.96
49 ANP 0.604167 0.883117
50 ACQ 0.604167 0.883117
51 AHX 0.60396 0.8625
52 NB8 0.601942 0.886076
53 PTJ 0.601942 0.886076
54 TXA 0.601942 0.921053
55 SRA 0.595506 0.858974
56 ATF 0.591837 0.871795
57 4UV 0.588785 0.934211
58 GAP 0.587629 0.907895
59 FYA 0.586538 0.894737
60 6YZ 0.585859 0.883117
61 AU1 0.585106 0.883117
62 ADV 0.583333 0.896104
63 RBY 0.583333 0.896104
64 OAD 0.582524 0.933333
65 TYM 0.580357 0.946667
66 A3R 0.578431 0.85
67 4UU 0.577982 0.934211
68 M24 0.575 0.911392
69 SON 0.574468 0.921053
70 A22 0.574257 0.92
71 APC 0.572917 0.871795
72 DQV 0.572727 0.945946
73 T99 0.571429 0.871795
74 TAT 0.571429 0.871795
75 3OD 0.571429 0.933333
76 NAX 0.571429 0.864198
77 5SV 0.568627 0.817073
78 25A 0.568627 0.932432
79 LAQ 0.567568 0.853659
80 9X8 0.567308 0.884615
81 XAH 0.564815 0.831325
82 ADQ 0.563107 0.933333
83 A1R 0.563107 0.85
84 YLP 0.5625 0.833333
85 AMP DBH 0.559633 0.933333
86 DAL AMP 0.558824 0.92
87 9ZD 0.553398 0.897436
88 9ZA 0.553398 0.897436
89 IOT 0.551724 0.823529
90 ADP PO3 0.55102 0.905405
91 AFH 0.54955 0.875
92 YLB 0.547826 0.833333
93 YLC 0.547826 0.853659
94 YLA 0.547009 0.833333
95 TYR AMP 0.545455 0.934211
96 4UW 0.54386 0.898734
97 NXX 0.54386 0.946667
98 DND 0.54386 0.946667
99 BIS 0.542056 0.85
100 AOC 0.537634 0.789474
101 25L 0.537037 0.92
102 48N 0.535088 0.886076
103 LMS 0.532609 0.797619
104 NAI 0.530435 0.897436
105 AYB 0.529412 0.823529
106 ALF ADP 0.529412 0.8375
107 ADP ALF 0.529412 0.8375
108 MAP 0.528846 0.860759
109 G3A 0.526786 0.910256
110 TXE 0.525862 0.897436
111 ADP VO4 0.524272 0.894737
112 VO4 ADP 0.524272 0.894737
113 MYR AMP 0.522936 0.831325
114 G5P 0.522124 0.910256
115 GA7 0.522124 0.871795
116 GTA 0.517544 0.876543
117 6V0 0.517241 0.886076
118 TXD 0.517241 0.897436
119 CNA 0.516667 0.921053
120 BT5 0.516393 0.823529
121 AHZ 0.513043 0.853659
122 OMR 0.512821 0.843373
123 A3D 0.512195 0.933333
124 ARG AMP 0.508772 0.821429
125 NAD 0.508197 0.945946
126 A A 0.504587 0.906667
127 TAD 0.504348 0.851852
128 DZD 0.504065 0.875
129 G5A 0.5 0.772727
130 5CD 0.5 0.773333
131 9K8 0.5 0.766667
132 RAB 0.5 0.786667
133 YLY 0.5 0.823529
134 5AS 0.5 0.752809
135 ADN 0.5 0.786667
136 XYA 0.5 0.786667
137 N0B 0.5 0.855422
138 T5A 0.495868 0.833333
139 7MD 0.495652 0.853659
140 ADP BMA 0.495413 0.907895
141 SSA 0.495238 0.772727
142 UP5 0.491525 0.909091
143 4YB 0.491379 0.816092
144 PAP 0.490196 0.893333
145 A3P 0.489796 0.905405
146 5N5 0.488636 0.763158
147 F2R 0.487805 0.833333
148 ATP A A A 0.486726 0.918919
149 8PZ 0.486726 0.793103
150 JB6 0.486486 0.873418
151 TSB 0.485981 0.790698
152 A5A 0.485714 0.8
153 NAE 0.484375 0.934211
154 COD 0.483871 0.784091
155 AMP NAD 0.483871 0.945946
156 7D5 0.483871 0.820513
157 ADJ 0.483607 0.843373
158 4TC 0.483333 0.886076
159 UPA 0.483333 0.897436
160 AP0 0.483333 0.8625
161 7MC 0.483333 0.833333
162 A4D 0.483146 0.763158
163 LPA AMP 0.483051 0.831325
164 NAQ 0.48062 0.910256
165 2A5 0.480392 0.835443
166 7D3 0.479592 0.822785
167 A4P 0.479339 0.813953
168 DTA 0.478261 0.779221
169 ZID 0.476923 0.959459
170 52H 0.476636 0.772727
171 VMS 0.476636 0.781609
172 54H 0.476636 0.781609
173 PPS 0.47619 0.797619
174 80F 0.47619 0.855422
175 ATR 0.475728 0.88
176 ITT 0.475248 0.88
177 7D4 0.475248 0.822785
178 3AM 0.473684 0.866667
179 NVA LMS 0.472727 0.747253
180 53H 0.472222 0.772727
181 8X1 0.472222 0.747253
182 5CA 0.472222 0.772727
183 139 0.471545 0.864198
184 AR6 AR6 0.470085 0.932432
185 EAD 0.469697 0.864198
186 YSA 0.469565 0.813953
187 J7C 0.469388 0.719512
188 EP4 0.467391 0.725
189 NDE 0.466667 0.946667
190 P5A 0.464286 0.73913
191 6RE 0.463918 0.710843
192 LSS 0.463636 0.755556
193 NSS 0.463636 0.772727
194 DSZ 0.463636 0.793103
195 3DH 0.463158 0.74359
196 A2R 0.462963 0.92
197 AF3 ADP 3PG 0.46281 0.851852
198 M2T 0.462366 0.707317
199 6AD 0.462264 0.829268
200 A5D 0.461538 0.779221
201 BTX 0.460317 0.811765
202 A2P 0.46 0.891892
203 NDC 0.459854 0.910256
204 MTA 0.457447 0.74359
205 SFG 0.456311 0.766234
206 5X8 0.456311 0.779221
207 P1H 0.455882 0.843373
208 LEU LMS 0.455357 0.747253
209 A3N 0.454545 0.734177
210 ZAS 0.453608 0.7375
211 V3L 0.45283 0.932432
212 GSU 0.451327 0.793103
213 KAA 0.451327 0.747253
214 WSA 0.45082 0.802326
215 GJV 0.45 0.702381
216 NAJ PZO 0.449612 0.8625
217 7C5 0.449153 0.857143
218 NPW 0.448 0.853659
219 SA8 0.447619 0.722892
220 ARU 0.446429 0.785714
221 MAO 0.445545 0.732558
222 2NE 0.444444 0.8
223 HFD 0.443396 0.860759
224 SMM 0.440367 0.701149
225 IMO 0.44 0.891892
226 3AT 0.439252 0.881579
227 649 0.439024 0.777778
228 0WD 0.4375 0.886076
229 G A A A 0.4375 0.886076
230 S4M 0.435644 0.644444
231 8Q2 0.435484 0.786517
232 EEM 0.435185 0.705882
233 N6P 0.433628 0.878378
234 2AM 0.43299 0.855263
235 MHZ 0.432692 0.674157
236 2SA 0.431193 0.896104
237 NEC 0.43 0.717949
238 DSH 0.43 0.698795
239 A3G 0.43 0.769231
240 SAI 0.429907 0.75
241 SAH 0.429907 0.759494
242 NA7 0.429825 0.871795
243 A6D 0.429825 0.717647
244 NJP 0.429688 0.934211
245 6FA 0.429577 0.878049
246 FB0 0.428571 0.758242
247 V1N 0.428571 0.932432
248 4TA 0.426357 0.821429
249 A G 0.426357 0.897436
250 SAM 0.425926 0.705882
251 NAJ PYZ 0.425373 0.821429
252 0UM 0.424779 0.714286
253 U A G G 0.423077 0.897436
254 AAT 0.422018 0.682353
255 62F 0.421769 0.876543
256 OVE 0.42 0.822785
257 ODP 0.418605 0.875
258 AV2 0.418182 0.833333
259 GEK 0.415929 0.753086
260 AVV 0.415929 0.839506
261 DAT 0.415094 0.822785
262 S7M 0.414414 0.705882
263 NDP 0.414062 0.886076
264 DCA 0.413534 0.775281
265 F2N 0.412903 0.806818
266 DTP 0.412844 0.822785
267 FNK 0.412162 0.797753
268 5AD 0.411111 0.716216
269 ANZ 0.409836 0.792683
270 A3S 0.409524 0.779221
271 A7D 0.409524 0.746835
272 P5F 0.409091 0.837209
273 Z5A 0.408759 0.793103
274 62X 0.408696 0.681818
275 C2R 0.408163 0.893333
276 AMZ 0.408163 0.88
277 GGZ 0.40708 0.77381
278 7D7 0.406593 0.714286
279 SLU 0.406015 0.804598
280 U A 0.406015 0.897436
281 NA0 0.405797 0.921053
282 9JJ 0.405229 0.9
283 K15 0.405172 0.697674
284 A A A 0.405172 0.87013
285 NHD 0.40458 0.945946
286 71V 0.403846 0.82716
287 6C6 0.40367 0.825
288 6K6 0.403509 0.868421
289 FDA 0.402778 0.825581
290 DA 0.401961 0.820513
291 D5M 0.401961 0.820513
292 A3T 0.401869 0.789474
293 F0P 0.401575 0.765432
294 NAP 0.40146 0.933333
295 NZQ 0.4 0.875
296 6IA 0.4 0.785714
297 TXP 0.4 0.886076
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: 102
This union binding pocket(no: 1) in the query (biounit: 5wm2.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4D04 FAD 1.29151
2 4D04 NAP 1.29151
3 3HKA FIX 1.40515
4 1JOC ITP 1.6
5 4EPM AMP 1.95035
6 3UOY FAD 2.01835
7 3UOY NAP 2.01835
8 1GPM AMP 2.47619
9 5HWK BEZ 2.5
10 2DC1 CIT 2.54237
11 4RF7 ARG 2.65957
12 3GD8 GOL 3.13901
13 3LTW HLZ 3.21429
14 1SW0 PGA 3.22581
15 2WMC MGP 3.37079
16 3GUZ PAF 3.40909
17 5JIB OIA 3.7234
18 2B1Q TRE 4.09836
19 3TAO PGH 4.11985
20 4Z7X 3CX 4.62185
21 5C79 PBU 4.66667
22 3ITA AIC 4.82955
23 3B8I OXL 4.87805
24 1Z0N BCD 5.20833
25 2YPI PGA 5.26316
26 5KOD AMP 5.31915
27 2Z48 NGA 5.32407
28 5TCI MLI 5.43478
29 1XXR MAN 5.59006
30 3CV2 COA 5.82707
31 5OJY CIT 5.90551
32 1V6A TRE 6.0241
33 3R51 MMA 6.25
34 5C9P FUC 6.29921
35 1QDS PGA 6.3745
36 1H0H MGD 6.54206
37 1HSL HIS 6.72269
38 4B2G V1N 6.91489
39 4O1M NAD 6.98413
40 3IWD M2T 7.35294
41 6FBZ MGP 7.40741
42 4NAE 1GP 7.55556
43 2PKA BEN 7.89474
44 1PTR PRB 8
45 1C3X 8IG 8.27068
46 1WDI CIT 8.4058
47 1LYX PGA 8.46774
48 5EY9 5SV 8.86525
49 5T46 MGP 9.09091
50 2AZC 3TL 9.09091
51 5TQZ GLC 10
52 4UEC MGT 10.2564
53 5BXV MGP 10.4167
54 1EJH M7G 10.5263
55 1EJ4 M7G 10.5263
56 1H8P PC 11.0092
57 6F5W KG1 11.3821
58 1LOB MMA 11.5385
59 5T48 MGP 12.5
60 5ABX MGP 14.6341
61 3ZOD HQE 20.4188
62 3ZOD FMN 20.4188
63 6FC1 MGP 21.875
64 5MSD BEZ 22.5177
65 5MSD AMP 22.5177
66 2Y4O DLL 24.1535
67 4DG8 AMP 26.4184
68 5MST AMP 27.6596
69 5MST FUM 27.6596
70 4OXI GAP 27.8369
71 5D6J ATP 30.7937
72 5HM3 649 32.8014
73 3KXW 1ZZ 35.9929
74 5C5H 4YB 36.4238
75 4GR5 APC 37.4113
76 3C5E ATP 37.4113
77 4R0M FA5 37.9433
78 1PG4 COA 37.9433
79 1PG4 PRX 37.9433
80 1AMU AMP 38.6525
81 2D1S SLU 38.8686
82 5OE4 3UK 39.8034
83 4D57 ARG AMP 41.1348
84 4FUT ATP 41.1531
85 2V7B BEZ 41.3989
86 3DHV DAL AMP 41.4062
87 4GXQ ATP 42.0949
88 3IES M24 42.2868
89 3E7W AMP 42.4658
90 1RY2 AMP 43.0851
91 1V25 ANP 44.1774
92 5N81 8Q2 44.2623
93 5N9X 8QN 44.6125
94 5N9X ATP 44.6125
95 5N9X THR 44.6125
96 3CW9 AMP 44.8413
97 3CW9 01A 44.8413
98 5BSR COA 45.203
99 5BSR AMP 45.203
100 5X8G S0N 45.9794
101 5IE3 OXD 46.1089
102 5IE3 AMP 46.1089
Pocket No.: 2; Query (leader) PDB : 5WM2; Ligand: AMP; Similar sites found with APoc: 96
This union binding pocket(no: 2) in the query (biounit: 5wm2.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3HKA FIX 1.40515
2 1JOC ITP 1.6
3 3WVR AMP 1.78971
4 2DKD NG1 1.83824
5 4EPM AMP 1.95035
6 6DND PLP 2.18978
7 1GPM AMP 2.47619
8 1Q8A HCS 2.48227
9 3BOF HCS 2.48227
10 5HWK BEZ 2.5
11 5BSH PRO 2.52708
12 2DC1 CIT 2.54237
13 3WJO IPE 2.96736
14 3GD8 GOL 3.13901
15 2ZTG A5A 3.19149
16 3LTW HLZ 3.21429
17 1SW0 PGA 3.22581
18 2WMC MGP 3.37079
19 3GUZ PAF 3.40909
20 2J5V RGP 3.54223
21 5VLC HSO 3.7234
22 4Z7X 3CX 4.62185
23 3ITA AIC 4.82955
24 2WR1 SIA GAL NAG 5.14184
25 1Z0N BCD 5.20833
26 5KOD AMP 5.31915
27 1XXR MAN 5.59006
28 4M26 AKG 5.76923
29 3CV2 COA 5.82707
30 5OJY CIT 5.90551
31 1V6A TRE 6.0241
32 1J1R ADE 6.13027
33 3R51 MMA 6.25
34 5C9P FUC 6.29921
35 1HSL HIS 6.72269
36 4B2G V1N 6.91489
37 3IWD M2T 7.35294
38 6FBZ MGP 7.40741
39 5N49 8LW 7.40741
40 2PKA BEN 7.89474
41 1PTR PRB 8
42 1C3X 8IG 8.27068
43 1I7Q PYR 8.29016
44 1WDI CIT 8.4058
45 1LYX PGA 8.46774
46 5EY9 5SV 8.86525
47 5T46 MGP 9.09091
48 2AZC 3TL 9.09091
49 5TQZ GLC 10
50 1RL4 BRR 10.1064
51 4UEC MGT 10.2564
52 5BXV MGP 10.4167
53 1EJH M7G 10.5263
54 1EJ4 M7G 10.5263
55 6F5W KG1 11.3821
56 5T48 MGP 12.5
57 5ABX MGP 14.6341
58 5MSD BEZ 22.5177
59 5MSD AMP 22.5177
60 2Y4O DLL 24.1535
61 4DG8 AMP 26.4184
62 5MST AMP 27.6596
63 5MST FUM 27.6596
64 4OXI GAP 27.8369
65 5D6J ATP 30.7937
66 5HM3 649 32.8014
67 3KXW 1ZZ 35.9929
68 5C5H 4YB 36.4238
69 4GR5 APC 37.4113
70 3C5E ATP 37.4113
71 4R0M FA5 37.9433
72 1PG4 COA 37.9433
73 1PG4 PRX 37.9433
74 1AMU AMP 38.6525
75 2D1S SLU 38.8686
76 5OE4 3UK 39.8034
77 4D57 ARG AMP 41.1348
78 4FUT ATP 41.1531
79 2V7B BEZ 41.3989
80 3DHV DAL AMP 41.4062
81 4GXQ ATP 42.0949
82 3IES M24 42.2868
83 3E7W AMP 42.4658
84 1RY2 AMP 43.0851
85 1V25 ANP 44.1774
86 5N81 8Q2 44.2623
87 5N9X 8QN 44.6125
88 5N9X ATP 44.6125
89 5N9X THR 44.6125
90 3CW9 AMP 44.8413
91 3CW9 01A 44.8413
92 5BSR AMP 45.203
93 5BSR COA 45.203
94 5X8G S0N 45.9794
95 5IE3 AMP 46.1089
96 5IE3 OXD 46.1089
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