Receptor
PDB id Resolution Class Description Source Keywords
5EY9 2.5 Å EC: 6.2.1.- STRUCTURE OF FADD32 FROM MYCOBACTERIUM MARINUM COMPLEXED TO MYCOBACTERIUM MARINUM LIGASE FATTY-ACYL AMP LIGASE
Ref.: INSIGHT INTO STRUCTURE-FUNCTION RELATIONSHIPS AND I OF THE FATTY ACYL-AMP LIGASE (FADD32) ORTHOLOGS FRO MYCOBACTERIA. J.BIOL.CHEM. V. 291 7973 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:703;
B:702;
A:704;
B:704;
A:702;
A:705;
A:703;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
5SV B:701;
A:701;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
ic50 = 2.75 uM
627.753 C30 H54 N5 O7 P CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EY9 2.5 Å EC: 6.2.1.- STRUCTURE OF FADD32 FROM MYCOBACTERIUM MARINUM COMPLEXED TO MYCOBACTERIUM MARINUM LIGASE FATTY-ACYL AMP LIGASE
Ref.: INSIGHT INTO STRUCTURE-FUNCTION RELATIONSHIPS AND I OF THE FATTY ACYL-AMP LIGASE (FADD32) ORTHOLOGS FRO MYCOBACTERIA. J.BIOL.CHEM. V. 291 7973 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5EY9 ic50 = 2.75 uM 5SV C30 H54 N5 O7 P CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5HM3 ic50 = 6.8 uM 649 C27 H38 N6 O8 S c1ccc(cc1)....
2 5EY9 ic50 = 2.75 uM 5SV C30 H54 N5 O7 P CCCCCCCCCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5HM3 ic50 = 6.8 uM 649 C27 H38 N6 O8 S c1ccc(cc1)....
2 5EY9 ic50 = 2.75 uM 5SV C30 H54 N5 O7 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5SV; Similar ligands found: 333
No: Ligand ECFP6 Tc MDL keys Tc
1 5SV 1 1
2 PRX 0.814815 0.947368
3 1ZZ 0.731183 0.962025
4 A2D 0.707317 0.848101
5 BA3 0.690476 0.848101
6 M33 0.686047 0.860759
7 B4P 0.682353 0.848101
8 ADP 0.682353 0.848101
9 AP5 0.682353 0.848101
10 50T 0.678161 0.8375
11 AN2 0.674419 0.8375
12 AT4 0.674419 0.817073
13 A 0.670732 0.87013
14 AMP 0.670732 0.87013
15 ABM 0.666667 0.896104
16 45A 0.666667 0.896104
17 CA0 0.666667 0.82716
18 ADX 0.666667 0.770115
19 AD9 0.662921 0.82716
20 ATP 0.659091 0.848101
21 HEJ 0.659091 0.848101
22 ACP 0.659091 0.82716
23 KG4 0.659091 0.82716
24 MYR AMP 0.653061 0.9375
25 AR6 0.651685 0.848101
26 5FA 0.651685 0.848101
27 AQP 0.651685 0.848101
28 APR 0.651685 0.848101
29 BTX 0.651376 0.825581
30 ANP 0.648352 0.82716
31 OMR 0.647619 0.95
32 AGS 0.644444 0.807229
33 SAP 0.644444 0.807229
34 8LE 0.641304 0.829268
35 5AL 0.641304 0.860759
36 ATF 0.634409 0.817073
37 A12 0.632184 0.839506
38 AP2 0.632184 0.839506
39 ACQ 0.630435 0.82716
40 8LH 0.62766 0.8625
41 BIS 0.626263 0.841463
42 SRA 0.623529 0.82716
43 4AD 0.618557 0.807229
44 WAQ 0.616162 0.8875
45 8LQ 0.614583 0.8625
46 A22 0.614583 0.8375
47 AU1 0.611111 0.82716
48 6YZ 0.610526 0.82716
49 SRP 0.610526 0.817073
50 8QN 0.608247 0.860759
51 25A 0.608247 0.848101
52 HQG 0.604167 0.8375
53 PAJ 0.602041 0.821429
54 ADP MG 0.6 0.846154
55 LAD 0.6 0.843373
56 APC 0.597826 0.839506
57 T99 0.595745 0.817073
58 TAT 0.595745 0.817073
59 FYA 0.594059 0.860759
60 OOB 0.591837 0.8375
61 OZV 0.591837 0.848101
62 ADV 0.591398 0.839506
63 RBY 0.591398 0.839506
64 9X8 0.59 0.829268
65 OAD 0.59 0.85
66 A1R 0.585859 0.841463
67 A3R 0.585859 0.841463
68 AMO 0.585859 0.817073
69 ADQ 0.585859 0.82716
70 DLL 0.58 0.8375
71 00A 0.58 0.797619
72 AHX 0.58 0.788235
73 GAP 0.578947 0.804878
74 ME8 0.578431 0.845238
75 PTJ 0.578431 0.831325
76 3OD 0.578431 0.85
77 TXA 0.578431 0.839506
78 B5M 0.576923 0.829268
79 APC MG 0.574468 0.848101
80 ADP PO3 0.574468 0.846154
81 ATP MG 0.574468 0.846154
82 3UK 0.574257 0.82716
83 25L 0.572816 0.8375
84 4UU 0.570093 0.807229
85 YLP 0.568807 0.891566
86 PR8 0.568627 0.855422
87 B5V 0.568627 0.817073
88 YLB 0.567568 0.891566
89 9SN 0.567308 0.788235
90 ADP ALF 0.56701 0.785714
91 ALF ADP 0.56701 0.785714
92 4UV 0.566038 0.807229
93 DAL AMP 0.565657 0.8375
94 MAP 0.565657 0.807229
95 SON 0.565217 0.839506
96 GTA 0.564815 0.781609
97 NB8 0.563107 0.788235
98 B5Y 0.561905 0.829268
99 AYB 0.561404 0.880952
100 ADP VO4 0.561224 0.8375
101 VO4 ADP 0.561224 0.8375
102 9ZA 0.56 0.819277
103 9ZD 0.56 0.819277
104 LMS 0.556818 0.75
105 XAH 0.556604 0.823529
106 5AS 0.554348 0.766667
107 4UW 0.54955 0.821429
108 FA5 0.54717 0.817073
109 YAP 0.54717 0.807229
110 G3A 0.546296 0.788235
111 AOC 0.544444 0.759494
112 G5P 0.541284 0.788235
113 GA7 0.541284 0.8625
114 YLC 0.539823 0.845238
115 NAI 0.535714 0.797619
116 UP5 0.535714 0.807229
117 LAQ 0.531532 0.845238
118 AFH 0.527273 0.77907
119 48N 0.526786 0.831325
120 UPA 0.526316 0.797619
121 4TC 0.526316 0.788235
122 AP0 0.526316 0.831325
123 T5A 0.525862 0.804598
124 RAB 0.52439 0.75641
125 XYA 0.52439 0.75641
126 ADN 0.52439 0.75641
127 DQV 0.522523 0.8375
128 6V0 0.522124 0.788235
129 A4P 0.521739 0.728261
130 JB6 0.518868 0.841463
131 TXE 0.517544 0.819277
132 IOT 0.517241 0.816092
133 3DH 0.516854 0.782051
134 ADP BMA 0.514286 0.804878
135 7MD 0.513514 0.823529
136 ARG AMP 0.513514 0.772727
137 YLA 0.512821 0.825581
138 139 0.512821 0.811765
139 5N5 0.511905 0.734177
140 ATR 0.510204 0.822785
141 A A 0.509434 0.848101
142 TYR AMP 0.509091 0.785714
143 DND 0.508772 0.817073
144 NAX 0.508772 0.790698
145 TXD 0.508772 0.819277
146 NXX 0.508772 0.817073
147 CNA 0.508475 0.817073
148 5CD 0.505882 0.74359
149 A4D 0.505882 0.734177
150 EP4 0.505747 0.740741
151 G5A 0.50505 0.709677
152 ARU 0.504762 0.8
153 NVA LMS 0.504762 0.76087
154 TYM 0.504348 0.817073
155 F2R 0.504202 0.784091
156 7MC 0.5 0.847059
157 2A5 0.5 0.82716
158 M2T 0.5 0.722892
159 BT5 0.495868 0.816092
160 TAD 0.495575 0.8
161 A2R 0.495146 0.8375
162 PAP 0.494949 0.835443
163 A2P 0.494737 0.833333
164 A3P 0.494737 0.846154
165 3AM 0.494505 0.833333
166 MTA 0.494382 0.759494
167 YLY 0.491935 0.903614
168 80F 0.491803 0.744444
169 AHZ 0.491228 0.823529
170 ATP A A A 0.490909 0.835443
171 ATP A 0.490909 0.835443
172 TSB 0.490385 0.744444
173 A5A 0.490196 0.752809
174 H1Q 0.489796 0.835443
175 7D5 0.488889 0.8125
176 NAD 0.487603 0.8375
177 COD 0.487603 0.83908
178 ADJ 0.487395 0.813953
179 AR6 AR6 0.486726 0.825
180 LEU LMS 0.485981 0.723404
181 K15 0.485981 0.817073
182 7D3 0.484211 0.792683
183 S4M 0.484211 0.776471
184 6MZ 0.484211 0.858974
185 6RE 0.483871 0.705882
186 DTA 0.483146 0.75
187 AMP DBH 0.482143 0.804878
188 NSS 0.481132 0.709677
189 54H 0.480769 0.736264
190 VMS 0.480769 0.736264
191 52H 0.480769 0.728261
192 PPS 0.480392 0.75
193 N0B 0.480315 0.825581
194 A3D 0.479675 0.85
195 ITT 0.479592 0.8
196 7D4 0.479592 0.792683
197 MAO 0.479167 0.809524
198 9K8 0.477064 0.6875
199 53H 0.47619 0.728261
200 LPA AMP 0.474138 0.823529
201 IMO 0.473684 0.810127
202 J7C 0.473684 0.714286
203 EAD 0.472868 0.811765
204 NAQ 0.472441 0.853659
205 NA7 0.472222 0.8625
206 SSA 0.471154 0.709677
207 V3L 0.470588 0.848101
208 P1H 0.469697 0.835294
209 2AM 0.467391 0.822785
210 LSS 0.46729 0.731183
211 649 0.466102 0.752688
212 AF3 ADP 3PG 0.466102 0.758621
213 6AD 0.466019 0.8
214 NAE 0.464567 0.851852
215 NAJ PZO 0.464 0.767442
216 4TA 0.463415 0.793103
217 DSH 0.463158 0.756098
218 5CA 0.462264 0.709677
219 8X1 0.462264 0.705263
220 HFD 0.460784 0.807229
221 JSQ 0.460784 0.807229
222 A3N 0.458333 0.707317
223 ZAS 0.457447 0.710843
224 M24 0.456693 0.770115
225 6IA 0.456311 0.843373
226 P5A 0.454545 0.752688
227 KAA 0.454545 0.741935
228 DSZ 0.453704 0.709677
229 GJV 0.453608 0.717647
230 NO7 0.45283 0.795181
231 OVE 0.452632 0.792683
232 FB0 0.451852 0.852273
233 MHZ 0.45 0.809524
234 DZD 0.448 0.821429
235 LQJ 0.447368 0.825
236 5AD 0.447059 0.710526
237 ZID 0.446154 0.82716
238 SFD 0.446043 0.69
239 5X8 0.445545 0.707317
240 KH3 0.444444 0.807229
241 AVV 0.444444 0.831325
242 SMM 0.443396 0.755814
243 S7M 0.443396 0.761905
244 Z5A 0.442748 0.766667
245 3AT 0.442308 0.825
246 6FA 0.442029 0.784091
247 GSU 0.441441 0.728261
248 U A 0.440945 0.797619
249 G A A A 0.44 0.767442
250 7C5 0.439655 0.717647
251 NAJ PYZ 0.438462 0.733333
252 AAT 0.438095 0.738095
253 EEM 0.438095 0.741176
254 SA8 0.436893 0.759036
255 FAD 0.435714 0.793103
256 FAS 0.435714 0.793103
257 YSA 0.434783 0.709677
258 FDA 0.434783 0.758242
259 AV2 0.433962 0.780488
260 NEC 0.43299 0.7125
261 SFG 0.431373 0.7375
262 DAT 0.431373 0.814815
263 GEK 0.431193 0.705882
264 V1N 0.431034 0.871795
265 NDC 0.430657 0.876543
266 A G 0.428571 0.776471
267 J4G 0.428571 0.829268
268 SAM 0.428571 0.741176
269 AMP NAD 0.428571 0.814815
270 DTP 0.428571 0.814815
271 0WD 0.428571 0.788235
272 NDP 0.427419 0.788235
273 0UM 0.427273 0.792683
274 NDE 0.426471 0.817073
275 8PZ 0.426087 0.709677
276 A7D 0.425743 0.7625
277 7D7 0.425287 0.708861
278 U A G G 0.425197 0.776471
279 KOY 0.425 0.743902
280 62X 0.423423 0.776471
281 NVA 2AD 0.423077 0.768293
282 A5D 0.423077 0.75
283 APU 0.422764 0.785714
284 B1U 0.422414 0.673469
285 GGZ 0.422018 0.727273
286 PGS 0.421569 0.755814
287 FAY 0.42069 0.802326
288 ODP 0.420635 0.77907
289 NJP 0.420635 0.807229
290 4YB 0.420168 0.712766
291 71V 0.42 0.797619
292 A A A 0.419643 0.860759
293 PO4 PO4 A A A A PO4 0.419643 0.810127
294 SAH 0.419048 0.731707
295 6C6 0.419048 0.886076
296 SAI 0.419048 0.722892
297 DA 0.418367 0.835443
298 D5M 0.418367 0.835443
299 A3G 0.418367 0.719512
300 RFL 0.417808 0.766667
301 AAM 0.414141 0.87013
302 MFK 0.413793 0.853933
303 62F 0.413793 0.802326
304 MYA 0.413793 0.853933
305 ST9 0.413793 0.853933
306 UCC 0.413793 0.853933
307 FNK 0.413793 0.752688
308 DCC 0.413793 0.853933
309 5F9 0.413793 0.853933
310 NZQ 0.412698 0.77907
311 7DD 0.411765 0.835443
312 A U 0.41129 0.785714
313 Y3J 0.411111 0.670886
314 0ET 0.410959 0.853933
315 9BG 0.409449 0.767442
316 FAD CNX 0.407895 0.789474
317 2SA 0.407407 0.795181
318 CO8 0.406897 0.853933
319 WSA 0.406504 0.717391
320 NHM 0.405405 0.853933
321 NHW 0.405405 0.853933
322 6K6 0.405405 0.835443
323 UOQ 0.405405 0.853933
324 NPW 0.404762 0.781609
325 A3T 0.403846 0.759494
326 8Q2 0.403226 0.6875
327 MRR 0.402685 0.853933
328 MRS 0.402685 0.853933
329 AIR 0.402174 0.807692
330 NIA 0.402062 0.724138
331 TXP 0.401575 0.809524
332 PUA 0.401515 0.8
333 7DT 0.4 0.835443
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EY9; Ligand: 5SV; 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: 5ey9.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5EY9; Ligand: 5SV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5ey9.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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