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;
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 9 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 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....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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: 299
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 AP5 0.682353 0.848101
9 ADP 0.682353 0.848101
10 50T 0.678161 0.8375
11 AN2 0.674419 0.8375
12 A 0.670732 0.87013
13 AMP 0.670732 0.87013
14 ADX 0.666667 0.770115
15 ABM 0.666667 0.896104
16 CA0 0.666667 0.82716
17 AD9 0.662921 0.82716
18 ACP 0.659091 0.82716
19 ATP 0.659091 0.848101
20 MYR AMP 0.653061 0.9375
21 APR 0.651685 0.848101
22 5FA 0.651685 0.848101
23 AR6 0.651685 0.848101
24 AQP 0.651685 0.848101
25 BTX 0.651376 0.825581
26 ANP 0.648352 0.82716
27 OMR 0.647619 0.95
28 AGS 0.644444 0.807229
29 SAP 0.644444 0.807229
30 5AL 0.641304 0.860759
31 AMP MG 0.635294 0.825
32 ATF 0.634409 0.817073
33 A12 0.632184 0.839506
34 AP2 0.632184 0.839506
35 ACQ 0.630435 0.82716
36 BIS 0.626263 0.841463
37 SRA 0.623529 0.82716
38 4AD 0.618557 0.807229
39 WAQ 0.616162 0.8875
40 A22 0.614583 0.8375
41 AU1 0.611111 0.82716
42 SRP 0.610526 0.817073
43 8QN 0.608247 0.860759
44 25A 0.608247 0.848101
45 PAJ 0.602041 0.821429
46 LAD 0.6 0.843373
47 APC 0.597826 0.839506
48 TAT 0.595745 0.817073
49 FYA 0.594059 0.860759
50 ADP MG 0.593407 0.814815
51 OOB 0.591837 0.8375
52 RBY 0.591398 0.839506
53 ADV 0.591398 0.839506
54 OAD 0.59 0.85
55 BEF ADP 0.586957 0.795181
56 ADP BEF 0.586957 0.795181
57 A1R 0.585859 0.841463
58 ADQ 0.585859 0.82716
59 AMO 0.585859 0.817073
60 00A 0.58 0.797619
61 AHX 0.58 0.788235
62 DLL 0.58 0.8375
63 GAP 0.578947 0.804878
64 3OD 0.578431 0.85
65 ME8 0.578431 0.845238
66 PTJ 0.578431 0.831325
67 TXA 0.578431 0.839506
68 ADP PO3 0.574468 0.846154
69 3UK 0.574257 0.82716
70 25L 0.572816 0.8375
71 4UU 0.570093 0.807229
72 YLP 0.568807 0.891566
73 PR8 0.568627 0.855422
74 ATP MG 0.568421 0.814815
75 YLB 0.567568 0.891566
76 9SN 0.567308 0.788235
77 ADP ALF 0.56701 0.785714
78 ALF ADP 0.56701 0.785714
79 4UV 0.566038 0.807229
80 MAP 0.565657 0.807229
81 SON 0.565217 0.839506
82 GTA 0.564815 0.781609
83 NB8 0.563107 0.788235
84 AYB 0.561404 0.880952
85 ANP MG 0.561224 0.807229
86 VO4 ADP 0.561224 0.8375
87 ADP VO4 0.561224 0.8375
88 XAH 0.556604 0.823529
89 5AS 0.554348 0.766667
90 DAL AMP 0.55 0.8375
91 4UW 0.54955 0.821429
92 YAP 0.54717 0.807229
93 FA5 0.54717 0.817073
94 G3A 0.546296 0.788235
95 AOC 0.544444 0.759494
96 G5P 0.541284 0.788235
97 YLC 0.539823 0.845238
98 NAI 0.535714 0.797619
99 UP5 0.535714 0.807229
100 LAQ 0.531532 0.845238
101 AFH 0.527273 0.77907
102 48N 0.526786 0.831325
103 4TC 0.526316 0.788235
104 AP0 0.526316 0.831325
105 UPA 0.526316 0.797619
106 T5A 0.525862 0.804598
107 RAB 0.52439 0.75641
108 XYA 0.52439 0.75641
109 ADN 0.52439 0.75641
110 6V0 0.522124 0.788235
111 A4P 0.521739 0.728261
112 JB6 0.518868 0.841463
113 TXE 0.517544 0.819277
114 IOT 0.517241 0.816092
115 3DH 0.516854 0.782051
116 ADP BMA 0.514286 0.804878
117 7MD 0.513514 0.823529
118 YLA 0.512821 0.825581
119 139 0.512821 0.811765
120 5N5 0.511905 0.734177
121 ATR 0.510204 0.822785
122 A A 0.509434 0.848101
123 DND 0.508772 0.817073
124 NXX 0.508772 0.817073
125 NAX 0.508772 0.790698
126 TXD 0.508772 0.819277
127 CNA 0.508475 0.817073
128 A4D 0.505882 0.734177
129 5CD 0.505882 0.74359
130 EP4 0.505747 0.740741
131 G5A 0.50505 0.709677
132 ARU 0.504762 0.8
133 TYM 0.504348 0.817073
134 M2T 0.5 0.722892
135 2A5 0.5 0.82716
136 7MC 0.5 0.847059
137 BT5 0.495868 0.816092
138 TAD 0.495575 0.8
139 A2R 0.495146 0.8375
140 PAP 0.494949 0.835443
141 A3P 0.494737 0.846154
142 A2P 0.494737 0.833333
143 3AM 0.494505 0.833333
144 MTA 0.494382 0.759494
145 YLY 0.491935 0.903614
146 AHZ 0.491228 0.823529
147 ATP A A A 0.490909 0.835443
148 NVA LMS 0.490566 0.769231
149 TSB 0.490385 0.744444
150 A5A 0.490196 0.752809
151 7D5 0.488889 0.8125
152 NAD 0.487603 0.8375
153 COD 0.487603 0.83908
154 ADJ 0.487395 0.813953
155 AR6 AR6 0.486726 0.825
156 TYR AMP 0.486486 0.795181
157 K15 0.485981 0.817073
158 S4M 0.484211 0.776471
159 7D3 0.484211 0.792683
160 6RE 0.483871 0.705882
161 DTA 0.483146 0.75
162 AMP DBH 0.482143 0.804878
163 NSS 0.481132 0.709677
164 VMS 0.480769 0.736264
165 52H 0.480769 0.728261
166 54H 0.480769 0.736264
167 PPS 0.480392 0.75
168 N0B 0.480315 0.825581
169 A3D 0.479675 0.85
170 7D4 0.479592 0.792683
171 ITT 0.479592 0.8
172 MAO 0.479167 0.809524
173 ARG AMP 0.478261 0.772727
174 53H 0.47619 0.728261
175 LPA AMP 0.474138 0.823529
176 J7C 0.473684 0.714286
177 IMO 0.473684 0.810127
178 EAD 0.472868 0.811765
179 NAQ 0.472441 0.853659
180 NA7 0.472222 0.8625
181 SSA 0.471154 0.709677
182 V3L 0.470588 0.848101
183 P1H 0.469697 0.835294
184 2AM 0.467391 0.822785
185 LSS 0.46729 0.731183
186 AF3 ADP 3PG 0.466102 0.758621
187 649 0.466102 0.752688
188 6AD 0.466019 0.8
189 NAE 0.464567 0.851852
190 NAJ PZO 0.464 0.767442
191 4TA 0.463415 0.793103
192 DSH 0.463158 0.756098
193 5CA 0.462264 0.709677
194 LEU LMS 0.458716 0.731183
195 A3N 0.458333 0.707317
196 ZAS 0.457447 0.710843
197 M24 0.456693 0.770115
198 6IA 0.456311 0.843373
199 NAD IBO 0.455285 0.807229
200 KAA 0.454545 0.741935
201 P5A 0.454545 0.752688
202 ALF ADP 3PG 0.453782 0.758621
203 LA8 ALF 3PG 0.453782 0.758621
204 DSZ 0.453704 0.709677
205 GJV 0.453608 0.717647
206 OVE 0.452632 0.792683
207 FB0 0.451852 0.852273
208 MHZ 0.45 0.809524
209 DZD 0.448 0.821429
210 5AD 0.447059 0.710526
211 ZID 0.446154 0.82716
212 SFD 0.446043 0.69
213 5X8 0.445545 0.707317
214 KH3 0.444444 0.807229
215 AVV 0.444444 0.831325
216 SMM 0.443396 0.755814
217 S7M 0.443396 0.761905
218 Z5A 0.442748 0.766667
219 3AT 0.442308 0.825
220 6FA 0.442029 0.784091
221 GSU 0.441441 0.728261
222 G A A A 0.44 0.767442
223 7C5 0.439655 0.717647
224 AAT 0.438095 0.738095
225 EEM 0.438095 0.741176
226 SA8 0.436893 0.759036
227 FAD 0.435714 0.793103
228 FAS 0.435714 0.793103
229 FDA 0.434783 0.758242
230 YSA 0.434783 0.709677
231 AV2 0.433962 0.780488
232 NEC 0.43299 0.7125
233 DAT 0.431373 0.814815
234 SFG 0.431373 0.7375
235 GEK 0.431193 0.705882
236 V1N 0.431034 0.871795
237 NDC 0.430657 0.876543
238 0WD 0.428571 0.788235
239 DTP 0.428571 0.814815
240 SAM 0.428571 0.741176
241 NAJ PYZ 0.427481 0.770115
242 NDP 0.427419 0.788235
243 0UM 0.427273 0.792683
244 NDE 0.426471 0.817073
245 A7D 0.425743 0.7625
246 7D7 0.425287 0.708861
247 U A G G 0.425197 0.776471
248 62X 0.423423 0.776471
249 A5D 0.423077 0.75
250 APU 0.422764 0.785714
251 GGZ 0.422018 0.727273
252 PGS 0.421569 0.755814
253 FAY 0.42069 0.802326
254 NJP 0.420635 0.807229
255 ODP 0.420635 0.77907
256 4YB 0.420168 0.712766
257 71V 0.42 0.797619
258 A A A 0.419643 0.860759
259 PO4 PO4 A A A A PO4 0.419643 0.810127
260 SAI 0.419048 0.722892
261 6C6 0.419048 0.886076
262 SAH 0.419048 0.731707
263 D5M 0.418367 0.835443
264 A3G 0.418367 0.719512
265 DA 0.418367 0.835443
266 RFL 0.417808 0.766667
267 AAM 0.414141 0.87013
268 DCC 0.413793 0.853933
269 MFK 0.413793 0.853933
270 62F 0.413793 0.802326
271 5F9 0.413793 0.853933
272 ST9 0.413793 0.853933
273 UCC 0.413793 0.853933
274 FNK 0.413793 0.752688
275 MYA 0.413793 0.853933
276 AMP NAD 0.413534 0.817073
277 NZQ 0.412698 0.77907
278 7DD 0.411765 0.835443
279 A U 0.41129 0.785714
280 Y3J 0.411111 0.670886
281 0ET 0.410959 0.853933
282 FAD CNX 0.407895 0.789474
283 2SA 0.407407 0.795181
284 CO8 0.406897 0.853933
285 WSA 0.406504 0.717391
286 UOQ 0.405405 0.853933
287 6K6 0.405405 0.835443
288 NHM 0.405405 0.853933
289 NHW 0.405405 0.853933
290 NPW 0.404762 0.781609
291 A3T 0.403846 0.759494
292 MRR 0.402685 0.853933
293 MRS 0.402685 0.853933
294 AIR 0.402174 0.807692
295 NIA 0.402062 0.724138
296 TXP 0.401575 0.809524
297 PUA 0.401515 0.8
298 7DT 0.4 0.835443
299 PLP AAD 0.4 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EY9; Ligand: 5SV; Similar sites found: 38
This union binding pocket(no: 1) in the query (biounit: 5ey9.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3R75 PYR 0.003162 0.45396 2.22576
2 5MST FUM 0.0000002734 0.55962 2.54372
3 5MST AMP 0.00000006555 0.54134 2.54372
4 1XXR MAN 0.01713 0.41621 8.07453
5 5X8G S0N 0.000006732 0.54595 8.65979
6 2Y4N DLL 0.000008371 0.51396 8.92449
7 2Y4N PAC 0.00002858 0.46636 8.92449
8 4GDX GLU 0.008788 0.44006 9.23077
9 4OXI GAP 0.00002769 0.4683 10.0694
10 1WZ1 DNS 0.01509 0.42226 11.3821
11 1MDB AMP DBH 0.000001581 0.5083 11.6883
12 5MSD BEZ 0.00000002669 0.56523 12.4006
13 5MSD AMP 0.00000003455 0.53018 12.4006
14 2Y4O DLL 0.000005256 0.50498 12.8668
15 3CW9 AMP 0.0003334 0.47364 15.0794
16 3CW9 01A 0.0006374 0.42232 15.0794
17 5C5H 4YB 0.00000007344 0.59171 17.4393
18 5OE4 3UK 0.0001297 0.47766 17.9361
19 3NYQ MCA 0.00002556 0.49968 24.9505
20 3NYQ AMP 0.00002922 0.49892 24.9505
21 5N9X ATP 0.000002745 0.50256 27.0321
22 5N9X 8QN 0.000004638 0.50213 27.0321
23 5N9X THR 0.0000008362 0.41352 27.0321
24 1AMU AMP 0.000008823 0.46046 27.5311
25 4D57 ARG AMP 0.000001143 0.48271 28.9703
26 3IES M24 0.00001338 0.51439 33.5753
27 3E7W AMP 0.000006159 0.45754 33.8552
28 4GR5 APC 0.0001324 0.41629 34.2105
29 5BSR AMP 0.00001363 0.52422 34.3173
30 5BSR COA 0.0000334 0.52227 34.3173
31 2D1S SLU 0.0000009894 0.5532 35.7664
32 1V25 ANP 0.000005019 0.46884 36.7837
33 4RLQ 3SK 0.004148 0.45077 37.9576
34 4R0M FA5 0.00000005472 0.59679 38.6328
35 5IE3 OXD 0.000002319 0.53632 40.0778
36 5IE3 AMP 0.000002319 0.53632 40.0778
37 3DHV DAL AMP 0.0000006205 0.52801 40.2344
38 3KXW 1ZZ 0.0000000001829 0.6951 47.6271
Pocket No.: 2; Query (leader) PDB : 5EY9; Ligand: 5SV; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 5ey9.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BRW URA 0.03118 0.40593 5.77367
2 2C3W GLC GLC GLC GLC 0.02886 0.40471 6.86275
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