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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 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: 313
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 AP5 0.682353 0.848101
9 B4P 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 ADX 0.666667 0.770115
16 CA0 0.666667 0.82716
17 ABM 0.666667 0.896104
18 AD9 0.662921 0.82716
19 ACP 0.659091 0.82716
20 HEJ 0.659091 0.848101
21 ATP 0.659091 0.848101
22 MYR AMP 0.653061 0.9375
23 AR6 0.651685 0.848101
24 APR 0.651685 0.848101
25 5FA 0.651685 0.848101
26 AQP 0.651685 0.848101
27 BTX 0.651376 0.825581
28 ANP 0.648352 0.82716
29 OMR 0.647619 0.95
30 SAP 0.644444 0.807229
31 AGS 0.644444 0.807229
32 5AL 0.641304 0.860759
33 ATF 0.634409 0.817073
34 A12 0.632184 0.839506
35 AP2 0.632184 0.839506
36 ACQ 0.630435 0.82716
37 BIS 0.626263 0.841463
38 SRA 0.623529 0.82716
39 4AD 0.618557 0.807229
40 WAQ 0.616162 0.8875
41 A22 0.614583 0.8375
42 AU1 0.611111 0.82716
43 6YZ 0.610526 0.82716
44 SRP 0.610526 0.817073
45 8QN 0.608247 0.860759
46 25A 0.608247 0.848101
47 PAJ 0.602041 0.821429
48 LAD 0.6 0.843373
49 APC 0.597826 0.839506
50 T99 0.595745 0.817073
51 TAT 0.595745 0.817073
52 FYA 0.594059 0.860759
53 OOB 0.591837 0.8375
54 RBY 0.591398 0.839506
55 ADV 0.591398 0.839506
56 9X8 0.59 0.829268
57 OAD 0.59 0.85
58 A1R 0.585859 0.841463
59 A3R 0.585859 0.841463
60 ADQ 0.585859 0.82716
61 AMO 0.585859 0.817073
62 AHX 0.58 0.788235
63 00A 0.58 0.797619
64 DLL 0.58 0.8375
65 GAP 0.578947 0.804878
66 PTJ 0.578431 0.831325
67 TXA 0.578431 0.839506
68 ME8 0.578431 0.845238
69 3OD 0.578431 0.85
70 B5M 0.576923 0.829268
71 ADP PO3 0.574468 0.846154
72 3UK 0.574257 0.82716
73 25L 0.572816 0.8375
74 4UU 0.570093 0.807229
75 YLP 0.568807 0.891566
76 B5V 0.568627 0.817073
77 PR8 0.568627 0.855422
78 YLB 0.567568 0.891566
79 9SN 0.567308 0.788235
80 ALF ADP 0.56701 0.785714
81 ADP ALF 0.56701 0.785714
82 4UV 0.566038 0.807229
83 DAL AMP 0.565657 0.8375
84 MAP 0.565657 0.807229
85 SON 0.565217 0.839506
86 GTA 0.564815 0.781609
87 NB8 0.563107 0.788235
88 B5Y 0.561905 0.829268
89 AYB 0.561404 0.880952
90 VO4 ADP 0.561224 0.8375
91 ADP VO4 0.561224 0.8375
92 9ZA 0.56 0.819277
93 9ZD 0.56 0.819277
94 LMS 0.556818 0.75
95 XAH 0.556604 0.823529
96 5AS 0.554348 0.766667
97 4UW 0.54955 0.821429
98 FA5 0.54717 0.817073
99 YAP 0.54717 0.807229
100 G3A 0.546296 0.788235
101 AOC 0.544444 0.759494
102 G5P 0.541284 0.788235
103 GA7 0.541284 0.8625
104 YLC 0.539823 0.845238
105 UP5 0.535714 0.807229
106 NAI 0.535714 0.797619
107 LAQ 0.531532 0.845238
108 AFH 0.527273 0.77907
109 48N 0.526786 0.831325
110 UPA 0.526316 0.797619
111 AP0 0.526316 0.831325
112 4TC 0.526316 0.788235
113 T5A 0.525862 0.804598
114 ADN 0.52439 0.75641
115 RAB 0.52439 0.75641
116 XYA 0.52439 0.75641
117 DQV 0.522523 0.8375
118 6V0 0.522124 0.788235
119 A4P 0.521739 0.728261
120 JB6 0.518868 0.841463
121 TXE 0.517544 0.819277
122 IOT 0.517241 0.816092
123 3DH 0.516854 0.782051
124 ADP BMA 0.514286 0.804878
125 ARG AMP 0.513514 0.772727
126 7MD 0.513514 0.823529
127 139 0.512821 0.811765
128 YLA 0.512821 0.825581
129 5N5 0.511905 0.734177
130 ATR 0.510204 0.822785
131 A A 0.509434 0.848101
132 TYR AMP 0.509091 0.785714
133 DND 0.508772 0.817073
134 NAX 0.508772 0.790698
135 TXD 0.508772 0.819277
136 NXX 0.508772 0.817073
137 CNA 0.508475 0.817073
138 A4D 0.505882 0.734177
139 5CD 0.505882 0.74359
140 EP4 0.505747 0.740741
141 G5A 0.50505 0.709677
142 NVA LMS 0.504762 0.76087
143 ARU 0.504762 0.8
144 TYM 0.504348 0.817073
145 F2R 0.504202 0.784091
146 2A5 0.5 0.82716
147 M2T 0.5 0.722892
148 7MC 0.5 0.847059
149 BT5 0.495868 0.816092
150 TAD 0.495575 0.8
151 A2R 0.495146 0.8375
152 PAP 0.494949 0.835443
153 A3P 0.494737 0.846154
154 A2P 0.494737 0.833333
155 3AM 0.494505 0.833333
156 MTA 0.494382 0.759494
157 YLY 0.491935 0.903614
158 80F 0.491803 0.744444
159 AHZ 0.491228 0.823529
160 ATP A A A 0.490909 0.835443
161 TSB 0.490385 0.744444
162 A5A 0.490196 0.752809
163 7D5 0.488889 0.8125
164 NAD 0.487603 0.8375
165 COD 0.487603 0.83908
166 ADJ 0.487395 0.813953
167 AR6 AR6 0.486726 0.825
168 LEU LMS 0.485981 0.723404
169 K15 0.485981 0.817073
170 7D3 0.484211 0.792683
171 S4M 0.484211 0.776471
172 6RE 0.483871 0.705882
173 DTA 0.483146 0.75
174 AMP DBH 0.482143 0.804878
175 NSS 0.481132 0.709677
176 54H 0.480769 0.736264
177 52H 0.480769 0.728261
178 VMS 0.480769 0.736264
179 PPS 0.480392 0.75
180 N0B 0.480315 0.825581
181 A3D 0.479675 0.85
182 ITT 0.479592 0.8
183 7D4 0.479592 0.792683
184 MAO 0.479167 0.809524
185 9K8 0.477064 0.6875
186 53H 0.47619 0.728261
187 LPA AMP 0.474138 0.823529
188 IMO 0.473684 0.810127
189 J7C 0.473684 0.714286
190 EAD 0.472868 0.811765
191 NAQ 0.472441 0.853659
192 NA7 0.472222 0.8625
193 SSA 0.471154 0.709677
194 V3L 0.470588 0.848101
195 P1H 0.469697 0.835294
196 2AM 0.467391 0.822785
197 LSS 0.46729 0.731183
198 AF3 ADP 3PG 0.466102 0.758621
199 649 0.466102 0.752688
200 6AD 0.466019 0.8
201 NAE 0.464567 0.851852
202 NAJ PZO 0.464 0.767442
203 4TA 0.463415 0.793103
204 DSH 0.463158 0.756098
205 5CA 0.462264 0.709677
206 8X1 0.462264 0.705263
207 HFD 0.460784 0.807229
208 A3N 0.458333 0.707317
209 ZAS 0.457447 0.710843
210 M24 0.456693 0.770115
211 6IA 0.456311 0.843373
212 P5A 0.454545 0.752688
213 KAA 0.454545 0.741935
214 DSZ 0.453704 0.709677
215 GJV 0.453608 0.717647
216 OVE 0.452632 0.792683
217 FB0 0.451852 0.852273
218 MHZ 0.45 0.809524
219 DZD 0.448 0.821429
220 5AD 0.447059 0.710526
221 ZID 0.446154 0.82716
222 SFD 0.446043 0.69
223 5X8 0.445545 0.707317
224 KH3 0.444444 0.807229
225 AVV 0.444444 0.831325
226 S7M 0.443396 0.761905
227 SMM 0.443396 0.755814
228 Z5A 0.442748 0.766667
229 3AT 0.442308 0.825
230 6FA 0.442029 0.784091
231 GSU 0.441441 0.728261
232 U A 0.440945 0.797619
233 G A A A 0.44 0.767442
234 7C5 0.439655 0.717647
235 NAJ PYZ 0.438462 0.733333
236 EEM 0.438095 0.741176
237 AAT 0.438095 0.738095
238 SA8 0.436893 0.759036
239 FAS 0.435714 0.793103
240 FAD 0.435714 0.793103
241 FDA 0.434783 0.758242
242 YSA 0.434783 0.709677
243 AV2 0.433962 0.780488
244 NEC 0.43299 0.7125
245 SFG 0.431373 0.7375
246 DAT 0.431373 0.814815
247 GEK 0.431193 0.705882
248 V1N 0.431034 0.871795
249 NDC 0.430657 0.876543
250 SAM 0.428571 0.741176
251 DTP 0.428571 0.814815
252 AMP NAD 0.428571 0.814815
253 A G 0.428571 0.776471
254 0WD 0.428571 0.788235
255 NDP 0.427419 0.788235
256 0UM 0.427273 0.792683
257 NDE 0.426471 0.817073
258 8PZ 0.426087 0.709677
259 A7D 0.425743 0.7625
260 7D7 0.425287 0.708861
261 U A G G 0.425197 0.776471
262 62X 0.423423 0.776471
263 NVA 2AD 0.423077 0.768293
264 A5D 0.423077 0.75
265 APU 0.422764 0.785714
266 GGZ 0.422018 0.727273
267 PGS 0.421569 0.755814
268 FAY 0.42069 0.802326
269 ODP 0.420635 0.77907
270 NJP 0.420635 0.807229
271 4YB 0.420168 0.712766
272 71V 0.42 0.797619
273 PO4 PO4 A A A A PO4 0.419643 0.810127
274 A A A 0.419643 0.860759
275 SAH 0.419048 0.731707
276 6C6 0.419048 0.886076
277 SAI 0.419048 0.722892
278 D5M 0.418367 0.835443
279 A3G 0.418367 0.719512
280 DA 0.418367 0.835443
281 RFL 0.417808 0.766667
282 AAM 0.414141 0.87013
283 5F9 0.413793 0.853933
284 62F 0.413793 0.802326
285 MFK 0.413793 0.853933
286 MYA 0.413793 0.853933
287 ST9 0.413793 0.853933
288 UCC 0.413793 0.853933
289 FNK 0.413793 0.752688
290 DCC 0.413793 0.853933
291 NZQ 0.412698 0.77907
292 7DD 0.411765 0.835443
293 A U 0.41129 0.785714
294 Y3J 0.411111 0.670886
295 0ET 0.410959 0.853933
296 FAD CNX 0.407895 0.789474
297 2SA 0.407407 0.795181
298 CO8 0.406897 0.853933
299 WSA 0.406504 0.717391
300 UOQ 0.405405 0.853933
301 NHW 0.405405 0.853933
302 6K6 0.405405 0.835443
303 NHM 0.405405 0.853933
304 NPW 0.404762 0.781609
305 A3T 0.403846 0.759494
306 8Q2 0.403226 0.6875
307 MRR 0.402685 0.853933
308 MRS 0.402685 0.853933
309 AIR 0.402174 0.807692
310 NIA 0.402062 0.724138
311 TXP 0.401575 0.809524
312 PUA 0.401515 0.8
313 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: 90
This union binding pocket(no: 1) in the query (biounit: 5ey9.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6E1Q CFA 1.34454
2 6BSW UDP 1.47929
3 1F8G NAD 1.5625
4 4G8R 96P 1.8617
5 5U97 PIT 1.90114
6 1RY2 AMP 1.90779
7 3R75 PYR 2.22576
8 5MST FUM 2.54372
9 5MST AMP 2.54372
10 4B2G V1N 2.62726
11 1XF1 CIT 2.7027
12 3FSY SCA 2.71084
13 4UP4 GAL NAG 2.74314
14 3AQT RCO 2.85714
15 5O0J 8BR 2.86976
16 6G5J EM8 3.0303
17 3A16 PXO 3.21716
18 5K8P 6R8 3.52941
19 1Y7I SAL 3.73134
20 5C9P FUC 3.93701
21 2OOR NAD 4.02299
22 3G3N TC8 4.08805
23 5OWC AYZ 4.09836
24 5LX9 OLB 4.56026
25 4GNC ASO 4.68227
26 3ITJ CIT 4.73373
27 5KOD AMP 4.73856
28 1BW9 PPY 4.77528
29 1C1X HFA 4.78873
30 4Y2B EPK 5.39846
31 5NC1 NAG 5.48523
32 4EPM AMP 5.50775
33 5FPE 3TR 5.94315
34 3A75 GLU 5.94595
35 4TQK NAG 6.15764
36 1R4W GSH 7.07965
37 1MJT ITU 7.78098
38 3MYZ TFX 8
39 5TQZ GLC 8
40 1XXR MAN 8.07453
41 5X8G S0N 8.65979
42 2D0O ADP 8.8
43 5WM2 SAL 8.86525
44 5WM2 AMP 8.86525
45 4GDX GLU 9.23077
46 3JU6 ARG 9.45946
47 4OXI GAP 10.0694
48 3UWB BB2 10.3896
49 1I7Q PYR 10.8808
50 6FC1 MGP 10.9375
51 1WZ1 DNS 11.3821
52 1MDB AMP DBH 11.6883
53 1PG4 PRX 11.7647
54 1PG4 COA 11.7647
55 2GOO NDG 11.7647
56 43CA NPO 11.9658
57 5MSD BEZ 12.4006
58 5MSD AMP 12.4006
59 2Y4O DLL 12.8668
60 3C5E ATP 14.7368
61 3N7S 3N7 14.7826
62 3CW9 01A 15.0794
63 3CW9 AMP 15.0794
64 2V7B BEZ 17.0132
65 5C5H 4YB 17.4393
66 5OE4 3UK 17.9361
67 5N81 8Q2 19.2037
68 1CBK ROI 21.25
69 3NYQ MCA 24.9505
70 3NYQ AMP 24.9505
71 5M37 9SZ 25
72 5N9X ATP 27.0321
73 5N9X 8QN 27.0321
74 5N9X THR 27.0321
75 1AMU AMP 27.5311
76 4D57 ARG AMP 28.9703
77 3IWD M2T 29.4118
78 3IES M24 33.5753
79 3E7W AMP 33.8552
80 4GR5 APC 34.2105
81 5BSR AMP 34.3173
82 5BSR COA 34.3173
83 2D1S SLU 35.7664
84 1V25 ANP 36.7837
85 4RLQ 3SK 37.9576
86 4R0M FA5 38.6328
87 5IE3 OXD 40.0778
88 5IE3 AMP 40.0778
89 3DHV DAL AMP 40.2344
90 3KXW 1ZZ 47.6271
Pocket No.: 2; Query (leader) PDB : 5EY9; Ligand: 5SV; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 5ey9.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2X1E X1E 2.2409
2 2JK0 ASP 4.30769
3 2HIM ASN 4.46927
4 1BRW URA 5.77367
5 1OYF MHN 6.61157
6 5CIC 51R 6.80272
7 2C3W GLC GLC GLC GLC 6.86275
8 5W8X UDP 7.32984
9 3GUZ PAF 7.95455
10 1Y75 NAG 11.0169
11 3GFS FMN 13.7931
12 5Z84 CHD 23.913
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