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 = 0.186;
Atoms found LESS than expected: % Diff = 0.186;
 Kd = 3.87 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 Kd = 3.87 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 Kd = 3.87 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 Kd = 3.87 uM 5SV C30 H54 N5 O7 P CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5SV; Similar ligands found: 347
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 ADP 0.682353 0.848101
8 B4P 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 45A 0.666667 0.896104
16 ADX 0.666667 0.770115
17 CA0 0.666667 0.82716
18 ABM 0.666667 0.896104
19 AD9 0.662921 0.82716
20 ACP 0.659091 0.82716
21 KG4 0.659091 0.82716
22 ATP 0.659091 0.848101
23 HEJ 0.659091 0.848101
24 MYR AMP 0.653061 0.9375
25 AR6 0.651685 0.848101
26 AQP 0.651685 0.848101
27 APR 0.651685 0.848101
28 5FA 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 AMP MG 0.642857 0.857143
34 5AL 0.641304 0.860759
35 8LE 0.641304 0.829268
36 ATF 0.634409 0.817073
37 A12 0.632184 0.839506
38 AP2 0.632184 0.839506
39 QA7 0.631579 0.851852
40 ACQ 0.630435 0.82716
41 8LH 0.62766 0.8625
42 BIS 0.626263 0.841463
43 SRA 0.623529 0.82716
44 4AD 0.618557 0.807229
45 WAQ 0.616162 0.8875
46 8LQ 0.614583 0.8625
47 A22 0.614583 0.8375
48 AU1 0.611111 0.82716
49 6YZ 0.610526 0.82716
50 SRP 0.610526 0.817073
51 8QN 0.608247 0.860759
52 25A 0.608247 0.848101
53 HQG 0.604167 0.8375
54 PAJ 0.602041 0.821429
55 LAD 0.6 0.843373
56 ADP MG 0.6 0.846154
57 ADP BEF 0.6 0.846154
58 APC 0.597826 0.839506
59 T99 0.595745 0.817073
60 TAT 0.595745 0.817073
61 FYA 0.594059 0.860759
62 KMQ 0.592233 0.8625
63 OZV 0.591837 0.848101
64 OOB 0.591837 0.8375
65 RBY 0.591398 0.839506
66 ADV 0.591398 0.839506
67 OAD 0.59 0.85
68 9X8 0.59 0.829268
69 A1R 0.585859 0.841463
70 AMO 0.585859 0.817073
71 ADQ 0.585859 0.82716
72 A3R 0.585859 0.841463
73 00A 0.58 0.797619
74 AHX 0.58 0.788235
75 DLL 0.58 0.8375
76 JNT 0.58 0.85
77 GAP 0.578947 0.804878
78 ME8 0.578431 0.845238
79 3OD 0.578431 0.85
80 TXA 0.578431 0.839506
81 PTJ 0.578431 0.831325
82 B5M 0.576923 0.829268
83 APC MG 0.574468 0.848101
84 ATP MG 0.574468 0.846154
85 ADP PO3 0.574468 0.846154
86 3UK 0.574257 0.82716
87 V2G 0.572917 0.809524
88 25L 0.572816 0.8375
89 4UU 0.570093 0.807229
90 YLP 0.568807 0.891566
91 PR8 0.568627 0.855422
92 B5V 0.568627 0.817073
93 BEF ADP 0.568421 0.825
94 YLB 0.567568 0.891566
95 9SN 0.567308 0.788235
96 ALF ADP 0.56701 0.785714
97 ANP MG 0.56701 0.8375
98 4UV 0.566038 0.807229
99 DAL AMP 0.565657 0.8375
100 MAP 0.565657 0.807229
101 SON 0.565217 0.839506
102 GTA 0.564815 0.781609
103 NB8 0.563107 0.788235
104 B5Y 0.561905 0.829268
105 AYB 0.561404 0.880952
106 9ZD 0.56 0.819277
107 9ZA 0.56 0.819277
108 LMS 0.556818 0.75
109 XAH 0.556604 0.823529
110 5AS 0.554348 0.766667
111 VO4 ADP 0.55102 0.82716
112 4UW 0.54955 0.821429
113 FA5 0.54717 0.817073
114 G3A 0.546296 0.788235
115 AOC 0.544444 0.759494
116 G5P 0.541284 0.788235
117 GA7 0.541284 0.8625
118 YLC 0.539823 0.845238
119 NAI 0.535714 0.797619
120 UP5 0.535714 0.807229
121 LAQ 0.531532 0.845238
122 AFH 0.527273 0.77907
123 48N 0.526786 0.831325
124 UPA 0.526316 0.797619
125 4TC 0.526316 0.788235
126 AP0 0.526316 0.831325
127 T5A 0.525862 0.804598
128 XYA 0.52439 0.75641
129 ADN 0.52439 0.75641
130 RAB 0.52439 0.75641
131 DQV 0.522523 0.8375
132 6V0 0.522124 0.788235
133 A4P 0.521739 0.728261
134 JB6 0.518868 0.841463
135 TXE 0.517544 0.819277
136 IOT 0.517241 0.816092
137 3DH 0.516854 0.782051
138 ADP BMA 0.514286 0.804878
139 7MD 0.513514 0.823529
140 ARG AMP 0.513514 0.772727
141 L3W 0.513043 0.817073
142 YLA 0.512821 0.825581
143 139 0.512821 0.811765
144 5N5 0.511905 0.734177
145 ATR 0.510204 0.822785
146 NAX 0.508772 0.790698
147 TXD 0.508772 0.819277
148 DND 0.508772 0.817073
149 CNA 0.508475 0.817073
150 5CD 0.505882 0.74359
151 A4D 0.505882 0.734177
152 EP4 0.505747 0.740741
153 G5A 0.50505 0.709677
154 NVA LMS 0.504762 0.76087
155 ARU 0.504762 0.8
156 TYM 0.504348 0.817073
157 F2R 0.504202 0.784091
158 7MC 0.5 0.847059
159 2A5 0.5 0.82716
160 M2T 0.5 0.722892
161 BT5 0.495868 0.816092
162 TAD 0.495575 0.8
163 A2R 0.495146 0.8375
164 PAP 0.494949 0.835443
165 A3P 0.494737 0.846154
166 A2P 0.494737 0.833333
167 3AM 0.494505 0.833333
168 MTA 0.494382 0.759494
169 YLY 0.491935 0.903614
170 80F 0.491803 0.744444
171 AHZ 0.491228 0.823529
172 ATP A 0.490909 0.835443
173 ATP A A A 0.490909 0.835443
174 TSB 0.490385 0.744444
175 A5A 0.490196 0.752809
176 H1Q 0.489796 0.835443
177 7D5 0.488889 0.8125
178 COD 0.487603 0.83908
179 NAD 0.487603 0.8375
180 ADJ 0.487395 0.813953
181 AR6 AR6 0.486726 0.825
182 LEU LMS 0.485981 0.72043
183 K15 0.485981 0.817073
184 7D3 0.484211 0.792683
185 S4M 0.484211 0.776471
186 6MZ 0.484211 0.858974
187 6RE 0.483871 0.705882
188 DTA 0.483146 0.75
189 AMP DBH 0.482143 0.804878
190 NSS 0.481132 0.709677
191 54H 0.480769 0.736264
192 VMS 0.480769 0.736264
193 52H 0.480769 0.728261
194 PPS 0.480392 0.75
195 N0B 0.480315 0.825581
196 A3D 0.479675 0.85
197 7D4 0.479592 0.792683
198 ITT 0.479592 0.8
199 MAO 0.479167 0.809524
200 9K8 0.477064 0.6875
201 53H 0.47619 0.728261
202 LPA AMP 0.474138 0.823529
203 IMO 0.473684 0.810127
204 J7C 0.473684 0.714286
205 EAD 0.472868 0.811765
206 NAQ 0.472441 0.853659
207 NA7 0.472222 0.8625
208 SSA 0.471154 0.709677
209 V3L 0.470588 0.848101
210 P1H 0.469697 0.835294
211 38V 0.46875 0.781609
212 2AM 0.467391 0.822785
213 LSS 0.46729 0.731183
214 AF3 ADP 3PG 0.466102 0.758621
215 649 0.466102 0.752688
216 6AD 0.466019 0.8
217 NAE 0.464567 0.851852
218 NAJ PZO 0.464 0.767442
219 4TA 0.463415 0.793103
220 DSH 0.463158 0.756098
221 5CA 0.462264 0.709677
222 8X1 0.462264 0.705263
223 NAD TDB 0.462185 0.825
224 NAD IBO 0.462185 0.825
225 JSQ 0.460784 0.807229
226 HFD 0.460784 0.807229
227 A3N 0.458333 0.707317
228 ZAS 0.457447 0.710843
229 M24 0.456693 0.770115
230 6IA 0.456311 0.843373
231 KAA 0.454545 0.741935
232 P5A 0.454545 0.752688
233 ALF ADP 3PG 0.453782 0.758621
234 DSZ 0.453704 0.709677
235 GJV 0.453608 0.717647
236 D4F 0.453125 0.761364
237 NO7 0.45283 0.795181
238 OVE 0.452632 0.792683
239 FB0 0.451852 0.852273
240 MHZ 0.45 0.809524
241 DZD 0.448 0.821429
242 LQJ 0.447368 0.825
243 5AD 0.447059 0.710526
244 O02 0.446602 0.809524
245 ZID 0.446154 0.82716
246 SFD 0.446043 0.69
247 CUU 0.445545 0.825
248 5X8 0.445545 0.707317
249 AVV 0.444444 0.831325
250 KH3 0.444444 0.807229
251 S7M 0.443396 0.761905
252 SMM 0.443396 0.755814
253 Z5A 0.442748 0.766667
254 3AT 0.442308 0.825
255 6FA 0.442029 0.784091
256 GSU 0.441441 0.728261
257 7C5 0.439655 0.717647
258 K3K 0.438596 0.722892
259 NAJ PYZ 0.438462 0.733333
260 NWW 0.438202 0.679487
261 EEM 0.438095 0.741176
262 AAT 0.438095 0.738095
263 SA8 0.436893 0.759036
264 FAS 0.435714 0.793103
265 FAD 0.435714 0.793103
266 YSA 0.434783 0.709677
267 FDA 0.434783 0.758242
268 AV2 0.433962 0.780488
269 NEC 0.43299 0.7125
270 DAT 0.431373 0.814815
271 SFG 0.431373 0.7375
272 GEK 0.431193 0.705882
273 V1N 0.431034 0.871795
274 K3E 0.431034 0.714286
275 NDC 0.430657 0.876543
276 0WD 0.428571 0.788235
277 J4G 0.428571 0.829268
278 DTP 0.428571 0.814815
279 SAM 0.428571 0.741176
280 AMP NAD 0.428571 0.814815
281 NDP 0.427419 0.788235
282 0UM 0.427273 0.792683
283 NDE 0.426471 0.817073
284 8PZ 0.426087 0.709677
285 A7D 0.425743 0.7625
286 7D7 0.425287 0.708861
287 KOY 0.425 0.743902
288 62X 0.423423 0.776471
289 A5D 0.423077 0.75
290 NVA 2AD 0.423077 0.768293
291 APU 0.422764 0.785714
292 B1U 0.422414 0.673469
293 GGZ 0.422018 0.727273
294 PGS 0.421569 0.755814
295 FAY 0.42069 0.802326
296 NJP 0.420635 0.807229
297 ODP 0.420635 0.77907
298 4YB 0.420168 0.712766
299 71V 0.42 0.797619
300 PO4 PO4 A A A A PO4 0.419643 0.810127
301 6C6 0.419048 0.886076
302 SAI 0.419048 0.722892
303 SAH 0.419048 0.731707
304 DA 0.418367 0.835443
305 A3G 0.418367 0.719512
306 D5M 0.418367 0.835443
307 RFL 0.417808 0.766667
308 KYB 0.414414 0.741176
309 AAM 0.414141 0.87013
310 5F9 0.413793 0.853933
311 MFK 0.413793 0.853933
312 DCC 0.413793 0.853933
313 UCC 0.413793 0.853933
314 ST9 0.413793 0.853933
315 MYA 0.413793 0.853933
316 62F 0.413793 0.802326
317 FNK 0.413793 0.752688
318 NZQ 0.412698 0.77907
319 7DD 0.411765 0.835443
320 Y3J 0.411111 0.670886
321 0ET 0.410959 0.853933
322 K2H 0.410714 0.722892
323 9BG 0.409449 0.767442
324 KY2 0.409091 0.741176
325 FAD CNX 0.407895 0.789474
326 2SA 0.407407 0.795181
327 QXG 0.40708 0.670213
328 CO8 0.406897 0.853933
329 WSA 0.406504 0.717391
330 NWQ 0.40625 0.683544
331 NHW 0.405405 0.853933
332 UOQ 0.405405 0.853933
333 QXP 0.405405 0.677419
334 6K6 0.405405 0.835443
335 NHM 0.405405 0.853933
336 NPW 0.404762 0.781609
337 A3T 0.403846 0.759494
338 V47 0.40367 0.725
339 K2K 0.403509 0.705882
340 8Q2 0.403226 0.6875
341 MRS 0.402685 0.853933
342 MRR 0.402685 0.853933
343 AIR 0.402174 0.807692
344 NIA 0.402062 0.724138
345 TXP 0.401575 0.809524
346 PUA 0.401515 0.8
347 7DT 0.4 0.835443
Similar Ligands (3D)
Ligand no: 1; Ligand: 5SV; Similar ligands found: 0
No: Ligand Similarity coefficient
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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