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Receptor
PDB id Resolution Class Description Source Keywords
5WM4 1.78 Å EC: 6.-.-.- CRYSTAL STRUCTURE OF CAHJ IN COMPLEX WITH 6-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
ACT A:606;
A:605;
A:607;
A:608;
A:603;
A:604;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
MG A:602;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
GOL A:610;
A:609;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
B5M A:601;
Valid;
none;
submit data
481.353 C18 H20 N5 O9 P Cc1cc...
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: B5M; Similar ligands found: 286
No: Ligand ECFP6 Tc MDL keys Tc
1 B5M 1 1
2 B5V 0.731959 0.986486
3 9SN 0.727273 0.923077
4 OOB 0.690722 0.959459
5 3UK 0.686869 0.972973
6 B5Y 0.686275 1
7 CA0 0.681319 0.921053
8 00A 0.66 0.910256
9 5AL 0.65625 0.959459
10 A2D 0.644444 0.92
11 PAJ 0.633663 0.8875
12 PRX 0.631579 0.871795
13 BA3 0.630435 0.92
14 M33 0.62766 0.907895
15 DLL 0.627451 0.959459
16 SRP 0.626263 0.909091
17 8QN 0.623762 0.959459
18 AP5 0.623656 0.92
19 B4P 0.623656 0.92
20 ADP 0.623656 0.894737
21 AN2 0.617021 0.883117
22 AT4 0.617021 0.860759
23 AMP 0.611111 0.893333
24 A 0.611111 0.893333
25 ADX 0.610526 0.809524
26 1ZZ 0.609524 0.865854
27 ABM 0.608696 0.894737
28 AD9 0.608247 0.871795
29 HEJ 0.604167 0.894737
30 ACP 0.604167 0.871795
31 50T 0.604167 0.858974
32 ATP 0.604167 0.894737
33 4AD 0.601942 0.897436
34 AMO 0.601942 0.909091
35 WAQ 0.6 0.886076
36 PR8 0.6 0.853659
37 5FA 0.597938 0.894737
38 APR 0.597938 0.92
39 AR6 0.597938 0.92
40 AQP 0.597938 0.894737
41 PTJ 0.59434 0.898734
42 ME8 0.59434 0.865854
43 TXA 0.59434 0.934211
44 NB8 0.59434 0.875
45 FA5 0.592593 0.934211
46 YAP 0.592593 0.947368
47 SAP 0.591837 0.85
48 AGS 0.591837 0.85
49 LAD 0.584906 0.864198
50 ATF 0.584158 0.860759
51 AHX 0.580952 0.851852
52 ACQ 0.58 0.871795
53 ANP 0.58 0.871795
54 3OD 0.579439 0.946667
55 AP2 0.578947 0.860759
56 A12 0.578947 0.860759
57 5SV 0.576923 0.829268
58 OAD 0.575472 0.946667
59 4UU 0.571429 0.922078
60 SRA 0.569892 0.848101
61 DQV 0.566372 0.933333
62 FYA 0.564815 0.883117
63 GAP 0.564356 0.896104
64 6YZ 0.563107 0.871795
65 AU1 0.561224 0.871795
66 9X8 0.560748 0.897436
67 TYM 0.560345 0.934211
68 M24 0.556452 0.9
69 4UV 0.553571 0.922078
70 DAL AMP 0.552381 0.933333
71 A22 0.552381 0.907895
72 SON 0.55102 0.909091
73 APC 0.55 0.860759
74 T99 0.54902 0.860759
75 TAT 0.54902 0.860759
76 LAQ 0.547826 0.843373
77 9ZD 0.54717 0.910256
78 25A 0.54717 0.92
79 9ZA 0.54717 0.910256
80 XAH 0.544643 0.821429
81 RBY 0.544554 0.884615
82 ADV 0.544554 0.884615
83 YLP 0.543103 0.845238
84 A1R 0.542056 0.839506
85 A3R 0.542056 0.839506
86 ADQ 0.542056 0.921053
87 NXX 0.538462 0.934211
88 4UW 0.538462 0.911392
89 DND 0.538462 0.934211
90 NAX 0.538462 0.853659
91 48N 0.529915 0.898734
92 YLC 0.529412 0.865854
93 YLB 0.529412 0.845238
94 ADP PO3 0.529412 0.893333
95 AMP DBH 0.526316 0.921053
96 6V0 0.525424 0.875
97 NAI 0.525424 0.886076
98 TXD 0.525424 0.886076
99 CNA 0.52459 0.909091
100 BIS 0.522523 0.839506
101 TXE 0.521008 0.886076
102 OMR 0.521008 0.855422
103 IOT 0.520661 0.813953
104 A3D 0.52 0.946667
105 MYR AMP 0.517857 0.843373
106 25L 0.517857 0.907895
107 AP0 0.516667 0.875
108 TYR AMP 0.513043 0.922078
109 AYB 0.512195 0.835294
110 LMS 0.510417 0.788235
111 ADP ALF 0.509434 0.82716
112 ALF ADP 0.509434 0.82716
113 MAP 0.509259 0.85
114 9K8 0.508929 0.777778
115 G3A 0.508621 0.898734
116 VO4 ADP 0.504673 0.883117
117 ADP VO4 0.504673 0.883117
118 GA7 0.504274 0.884615
119 G5P 0.504274 0.898734
120 YLA 0.504065 0.823529
121 T5A 0.504065 0.845238
122 NAD 0.504 0.933333
123 BT5 0.5 0.813953
124 AOC 0.5 0.779221
125 GTA 0.5 0.888889
126 80F 0.496063 0.845238
127 5AS 0.49505 0.764045
128 AMP NAD 0.492063 0.933333
129 AFH 0.491525 0.864198
130 ADP BMA 0.491071 0.896104
131 DZD 0.488189 0.864198
132 UP5 0.487603 0.897436
133 A A 0.486726 0.894737
134 YLY 0.484615 0.835294
135 F2R 0.484127 0.823529
136 AHZ 0.483333 0.865854
137 TSB 0.481818 0.802326
138 A5A 0.481481 0.811765
139 G5A 0.481132 0.764045
140 NAE 0.480916 0.947368
141 COD 0.480315 0.795455
142 UPA 0.479675 0.886076
143 4TC 0.479675 0.875
144 ARG AMP 0.478992 0.811765
145 5CD 0.478261 0.763158
146 XYA 0.477778 0.776316
147 RAB 0.477778 0.776316
148 ADN 0.477778 0.776316
149 EAD 0.477612 0.876543
150 NAQ 0.477273 0.923077
151 SSA 0.477064 0.764045
152 TAD 0.475 0.841463
153 M2T 0.473684 0.719512
154 N0B 0.473684 0.845238
155 LSS 0.473214 0.766667
156 VMS 0.472727 0.793103
157 52H 0.472727 0.784091
158 54H 0.472727 0.793103
159 6AD 0.472222 0.841463
160 PAP 0.471698 0.881579
161 AF3 ADP 3PG 0.471545 0.841463
162 A3P 0.470588 0.893333
163 ATP A A A 0.470085 0.906667
164 JB6 0.469565 0.8625
165 NAJ PZO 0.469231 0.851852
166 NVA LMS 0.469027 0.758242
167 53H 0.468468 0.784091
168 ADJ 0.468254 0.833333
169 5N5 0.467391 0.753247
170 LPA AMP 0.467213 0.821429
171 7MD 0.466667 0.843373
172 LEU LMS 0.464912 0.758242
173 A4P 0.464 0.804598
174 P1H 0.463768 0.855422
175 EP4 0.463158 0.7375
176 ZID 0.462687 0.946667
177 A4D 0.462366 0.753247
178 2A5 0.462264 0.825
179 3DH 0.459184 0.75641
180 PPS 0.458716 0.788235
181 DTA 0.458333 0.769231
182 ATR 0.457944 0.868421
183 8PZ 0.457627 0.784091
184 BTX 0.457364 0.802326
185 ITT 0.457143 0.868421
186 139 0.456693 0.853659
187 7MC 0.456 0.845238
188 5CA 0.455357 0.764045
189 8X1 0.455357 0.73913
190 3AM 0.454545 0.855263
191 YSA 0.453782 0.804598
192 MTA 0.453608 0.75641
193 A3N 0.45098 0.725
194 7D5 0.44898 0.810127
195 FNK 0.44898 0.808989
196 P5A 0.448276 0.731183
197 F2N 0.448052 0.818182
198 6FA 0.447552 0.890244
199 DSZ 0.447368 0.784091
200 NSS 0.447368 0.764045
201 7D3 0.446602 0.8125
202 A2R 0.446429 0.907895
203 6RE 0.445545 0.702381
204 SA8 0.444444 0.73494
205 ARU 0.443478 0.797619
206 7D4 0.443396 0.8125
207 MHZ 0.443396 0.685393
208 NDE 0.442857 0.934211
209 AR6 AR6 0.442623 0.92
210 A2P 0.442308 0.88
211 MAO 0.442308 0.744186
212 SFD 0.441379 0.757895
213 FDA 0.440559 0.837209
214 5X8 0.439252 0.769231
215 4YB 0.439024 0.806818
216 SMM 0.4375 0.712644
217 J7C 0.436893 0.710843
218 NDC 0.43662 0.898734
219 WSA 0.436508 0.793103
220 GSU 0.435897 0.784091
221 KAA 0.435897 0.73913
222 ZAS 0.435644 0.728395
223 4TA 0.435115 0.833333
224 0WD 0.435115 0.875
225 7C5 0.434426 0.846154
226 NAJ PYZ 0.433824 0.811765
227 GJV 0.432692 0.694118
228 S4M 0.432692 0.655556
229 EEM 0.432432 0.717647
230 FAS 0.431507 0.878049
231 FAD 0.431507 0.878049
232 A5D 0.431193 0.769231
233 62F 0.42953 0.888889
234 HFD 0.427273 0.85
235 FAY 0.426667 0.888889
236 FB0 0.426573 0.769231
237 SFG 0.425926 0.75641
238 G A A A 0.424242 0.875
239 V3L 0.423423 0.92
240 SAM 0.423423 0.717647
241 NPW 0.423077 0.843373
242 IMO 0.423077 0.88
243 N6P 0.418803 0.866667
244 FA9 0.417722 0.86747
245 P5F 0.416667 0.848837
246 NJP 0.416667 0.922078
247 AV2 0.415929 0.822785
248 2AM 0.415842 0.844156
249 NA7 0.415254 0.860759
250 A6D 0.415254 0.709302
251 V1N 0.414634 0.92
252 RFL 0.414474 0.847059
253 SAI 0.414414 0.740741
254 SAH 0.414414 0.75
255 NA0 0.414286 0.934211
256 649 0.414062 0.769231
257 A G 0.413534 0.886076
258 NEC 0.413462 0.730769
259 A3G 0.413462 0.759494
260 DSH 0.413462 0.690476
261 S7M 0.412281 0.717647
262 NDP 0.412214 0.875
263 8Q2 0.410853 0.777778
264 3AT 0.410714 0.87013
265 6IA 0.410714 0.797619
266 U A G G 0.410448 0.886076
267 0UM 0.410256 0.72619
268 TXP 0.409091 0.875
269 5AD 0.408602 0.72973
270 ANZ 0.408 0.783133
271 A7D 0.407407 0.7375
272 A3S 0.407407 0.769231
273 Z5A 0.407143 0.804598
274 GGZ 0.405172 0.764706
275 U A 0.404412 0.886076
276 N01 0.404412 0.933333
277 9JJ 0.403846 0.888889
278 OVE 0.403846 0.8125
279 2SA 0.403509 0.884615
280 NHD 0.402985 0.933333
281 71V 0.401869 0.817073
282 AVV 0.401709 0.829268
283 DCA 0.40146 0.786517
284 A3T 0.4 0.802632
285 DAT 0.4 0.8125
286 NAP 0.4 0.921053
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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