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Receptor
PDB id Resolution Class Description Source Keywords
5WM5 1.8 Å EC: 6.-.-.- CRYSTAL STRUCTURE OF CAHJ IN COMPLEX WITH 5-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
B5Y A:601;
Valid;
none;
submit data
481.353 C18 H20 N5 O9 P Cc1cc...
ACT A:603;
A:602;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GOL A:604;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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: B5Y; Similar ligands found: 288
No: Ligand ECFP6 Tc MDL keys Tc
1 B5Y 1 1
2 B5V 0.75 0.986486
3 3UK 0.704082 0.972973
4 B5M 0.686275 1
5 CA0 0.681319 0.921053
6 OOB 0.673469 0.959459
7 00A 0.66 0.910256
8 5AL 0.65625 0.959459
9 PAJ 0.65 0.8875
10 A2D 0.644444 0.92
11 9SN 0.644231 0.923077
12 BA3 0.630435 0.92
13 M33 0.62766 0.907895
14 DLL 0.627451 0.959459
15 SRP 0.626263 0.909091
16 1ZZ 0.625 0.865854
17 8QN 0.623762 0.959459
18 B4P 0.623656 0.92
19 ADP 0.623656 0.894737
20 AP5 0.623656 0.92
21 AN2 0.617021 0.883117
22 AT4 0.617021 0.860759
23 WAQ 0.615385 0.886076
24 PRX 0.614583 0.871795
25 AMP 0.611111 0.893333
26 A 0.611111 0.893333
27 ADX 0.610526 0.809524
28 ME8 0.609524 0.865854
29 TXA 0.609524 0.934211
30 ABM 0.608696 0.894737
31 AD9 0.608247 0.871795
32 ACP 0.604167 0.871795
33 HEJ 0.604167 0.894737
34 ATP 0.604167 0.894737
35 50T 0.604167 0.858974
36 4AD 0.601942 0.897436
37 AMO 0.601942 0.909091
38 PR8 0.6 0.853659
39 LAD 0.6 0.864198
40 APR 0.597938 0.92
41 AR6 0.597938 0.92
42 AQP 0.597938 0.894737
43 5FA 0.597938 0.894737
44 PTJ 0.59434 0.898734
45 3OD 0.59434 0.946667
46 NB8 0.59434 0.875
47 YAP 0.592593 0.947368
48 AGS 0.591837 0.85
49 SAP 0.591837 0.85
50 ANP 0.58 0.871795
51 ACQ 0.58 0.871795
52 A12 0.578947 0.860759
53 AP2 0.578947 0.860759
54 FA5 0.577982 0.934211
55 OAD 0.575472 0.946667
56 SRA 0.569892 0.848101
57 ATF 0.568627 0.860759
58 AHX 0.566038 0.851852
59 GAP 0.564356 0.896104
60 6YZ 0.563107 0.871795
61 5SV 0.561905 0.829268
62 AU1 0.561224 0.871795
63 9X8 0.560748 0.897436
64 RBY 0.56 0.884615
65 ADV 0.56 0.884615
66 4UU 0.557522 0.922078
67 ADQ 0.556604 0.921053
68 A3R 0.556604 0.839506
69 YLP 0.556522 0.845238
70 4UV 0.553571 0.922078
71 A22 0.552381 0.907895
72 DAL AMP 0.552381 0.933333
73 SON 0.55102 0.909091
74 FYA 0.550459 0.883117
75 APC 0.55 0.860759
76 T99 0.54902 0.860759
77 TAT 0.54902 0.860759
78 LAQ 0.547826 0.843373
79 25A 0.54717 0.92
80 9ZA 0.54717 0.910256
81 9ZD 0.54717 0.910256
82 TYM 0.547009 0.934211
83 48N 0.543103 0.898734
84 YLC 0.542373 0.865854
85 YLB 0.542373 0.845238
86 A1R 0.542056 0.839506
87 DQV 0.53913 0.933333
88 4UW 0.538462 0.911392
89 IOT 0.533333 0.813953
90 M24 0.531746 0.9
91 MYR AMP 0.531532 0.843373
92 XAH 0.530973 0.821429
93 ADP PO3 0.529412 0.893333
94 NAX 0.525424 0.853659
95 AYB 0.52459 0.835294
96 BIS 0.522523 0.839506
97 G3A 0.521739 0.898734
98 OMR 0.521008 0.855422
99 25L 0.517857 0.907895
100 G5P 0.517241 0.898734
101 YLA 0.516393 0.823529
102 A A 0.513514 0.894737
103 TYR AMP 0.513043 0.922078
104 GTA 0.512821 0.888889
105 DND 0.512605 0.934211
106 NXX 0.512605 0.934211
107 6V0 0.512605 0.875
108 NAI 0.512605 0.886076
109 LMS 0.510417 0.788235
110 ADP ALF 0.509434 0.82716
111 ALF ADP 0.509434 0.82716
112 MAP 0.509259 0.85
113 9K8 0.508929 0.777778
114 ADP VO4 0.504673 0.883117
115 VO4 ADP 0.504673 0.883117
116 GA7 0.504274 0.884615
117 T5A 0.504065 0.845238
118 NAE 0.503876 0.947368
119 TXD 0.5 0.886076
120 AOC 0.5 0.779221
121 CNA 0.5 0.909091
122 BT5 0.5 0.813953
123 YLY 0.496124 0.835294
124 A3D 0.496063 0.946667
125 TXE 0.495868 0.886076
126 ATP A A A 0.495652 0.906667
127 5AS 0.49505 0.764045
128 COD 0.492063 0.795455
129 AFH 0.491525 0.864198
130 ADP BMA 0.491071 0.896104
131 NAQ 0.48855 0.923077
132 UP5 0.487603 0.897436
133 TAD 0.487395 0.841463
134 AMP DBH 0.487179 0.921053
135 PAP 0.485714 0.881579
136 A3P 0.485149 0.893333
137 F2R 0.484127 0.823529
138 AHZ 0.483333 0.865854
139 JB6 0.482456 0.8625
140 TSB 0.481818 0.802326
141 A5A 0.481481 0.811765
142 G5A 0.481132 0.764045
143 NAD 0.480315 0.933333
144 UPA 0.479675 0.886076
145 AP0 0.479675 0.875
146 4TC 0.479675 0.875
147 ARG AMP 0.478992 0.811765
148 5CD 0.478261 0.763158
149 XYA 0.477778 0.776316
150 ADN 0.477778 0.776316
151 RAB 0.477778 0.776316
152 SSA 0.477064 0.764045
153 DZD 0.476562 0.864198
154 2A5 0.47619 0.825
155 A4P 0.475806 0.804598
156 ZID 0.473684 0.946667
157 N0B 0.473684 0.845238
158 VMS 0.472727 0.793103
159 52H 0.472727 0.784091
160 54H 0.472727 0.793103
161 PPS 0.472222 0.788235
162 ITT 0.471154 0.868421
163 53H 0.468468 0.784091
164 139 0.468254 0.853659
165 6FA 0.468085 0.890244
166 7MC 0.467742 0.845238
167 5N5 0.467391 0.753247
168 LPA AMP 0.467213 0.821429
169 7MD 0.466667 0.843373
170 EAD 0.466667 0.876543
171 YSA 0.466102 0.804598
172 EP4 0.463158 0.7375
173 A4D 0.462366 0.753247
174 80F 0.461538 0.845238
175 P5A 0.46087 0.731183
176 LSS 0.460177 0.766667
177 AF3 ADP 3PG 0.459677 0.841463
178 3DH 0.459184 0.75641
179 6AD 0.458716 0.841463
180 M2T 0.458333 0.719512
181 DTA 0.458333 0.769231
182 ATR 0.457944 0.868421
183 AMP NAD 0.457364 0.933333
184 BTX 0.457364 0.802326
185 G A A A 0.457364 0.875
186 ADJ 0.456693 0.833333
187 NVA LMS 0.45614 0.758242
188 5CA 0.455357 0.764045
189 8X1 0.455357 0.73913
190 3AM 0.454545 0.855263
191 MTA 0.453608 0.75641
192 P1H 0.453237 0.855422
193 LEU LMS 0.452174 0.758242
194 J7C 0.45098 0.710843
195 SMM 0.45045 0.712644
196 7D5 0.44898 0.810127
197 NSS 0.447368 0.764045
198 DSZ 0.447368 0.784091
199 7D3 0.446602 0.8125
200 S4M 0.446602 0.655556
201 A2R 0.446429 0.907895
202 7C5 0.446281 0.846154
203 A G 0.446154 0.886076
204 6RE 0.445545 0.702381
205 P5F 0.444444 0.848837
206 SA8 0.444444 0.73494
207 7D4 0.443396 0.8125
208 NDE 0.442857 0.934211
209 U A G G 0.442748 0.886076
210 AR6 AR6 0.442623 0.92
211 MAO 0.442308 0.744186
212 A2P 0.442308 0.88
213 5X8 0.439252 0.769231
214 FNK 0.439189 0.808989
215 IMO 0.436893 0.88
216 NDC 0.43662 0.898734
217 FB0 0.43662 0.769231
218 WSA 0.436508 0.793103
219 SAM 0.436364 0.717647
220 KAA 0.435897 0.73913
221 GSU 0.435897 0.784091
222 0WD 0.435115 0.875
223 4TA 0.435115 0.833333
224 8PZ 0.433333 0.784091
225 GJV 0.432692 0.694118
226 EEM 0.432432 0.717647
227 FAD 0.431507 0.878049
228 FAS 0.431507 0.878049
229 ARU 0.431034 0.797619
230 FDA 0.430556 0.837209
231 MHZ 0.429907 0.685393
232 NJP 0.427481 0.922078
233 4YB 0.427419 0.806818
234 NA7 0.42735 0.860759
235 SAI 0.427273 0.740741
236 HFD 0.427273 0.85
237 SFG 0.425926 0.75641
238 NAJ PZO 0.425373 0.851852
239 RFL 0.423841 0.847059
240 V3L 0.423423 0.92
241 A3N 0.423077 0.725
242 RMB 0.423077 0.826667
243 DCA 0.422222 0.786517
244 SFD 0.421769 0.757895
245 ZAS 0.421569 0.728395
246 F2N 0.420382 0.818182
247 62F 0.42 0.888889
248 AAT 0.419643 0.674419
249 A5D 0.418182 0.769231
250 FAY 0.417219 0.888889
251 2AM 0.415842 0.844156
252 A A A 0.415254 0.858974
253 A6D 0.415254 0.709302
254 U A 0.414815 0.886076
255 SLU 0.414815 0.795455
256 SAH 0.414414 0.75
257 AVV 0.413793 0.829268
258 NEC 0.413462 0.730769
259 DSH 0.413462 0.690476
260 A3G 0.413462 0.759494
261 NAJ PYZ 0.413043 0.811765
262 S7M 0.412281 0.717647
263 NPW 0.412214 0.843373
264 ETB 0.411765 0.795455
265 3AT 0.410714 0.87013
266 0UM 0.410256 0.72619
267 5AD 0.408602 0.72973
268 A7D 0.407407 0.7375
269 CAO 0.407143 0.76087
270 Z5A 0.407143 0.804598
271 62X 0.40678 0.693182
272 ODP 0.406015 0.864198
273 COA 0.405797 0.786517
274 0T1 0.405797 0.786517
275 CMX 0.404255 0.806818
276 OVE 0.403846 0.8125
277 9JJ 0.403846 0.888889
278 2SA 0.403509 0.884615
279 AV2 0.403509 0.822785
280 K15 0.403361 0.709302
281 V1N 0.403226 0.92
282 649 0.403101 0.769231
283 71V 0.401869 0.817073
284 NDP 0.401515 0.875
285 A3T 0.4 0.802632
286 DAT 0.4 0.8125
287 FA9 0.4 0.86747
288 8Q2 0.4 0.777778
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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