Receptor
PDB id Resolution Class Description Source Keywords
3KXW 1.85 Å EC: 7.-.-.- THE CRYSTAL STRUCTURE OF FATTY ACID AMP LIGASE FROM LEGIONEL PNEUMOPHILA LEGIONELLA PNEUMOPHILA SUBSP. PNEUMOPHORGANISM_TAXID: 272624 FATTY ACID AMP LIGASE SGX ACYL ADENYLATE STRUCTURAL GENOM2 PROTEIN STRUCTURE INITIATIVE NEW YORK SGX RESEARCH CENTSTRUCTURAL GENOMICS NYSGXRC LIGASE
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES OF FATTY ACYL ADE LIGASES FROM E. COLI AND L. PNEUMOPHILA. J.MOL.BIOL. V. 406 313 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1ZZ A:589;
Valid;
none;
submit data
529.524 C22 H36 N5 O8 P CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KXW 1.85 Å EC: 7.-.-.- THE CRYSTAL STRUCTURE OF FATTY ACID AMP LIGASE FROM LEGIONEL PNEUMOPHILA LEGIONELLA PNEUMOPHILA SUBSP. PNEUMOPHORGANISM_TAXID: 272624 FATTY ACID AMP LIGASE SGX ACYL ADENYLATE STRUCTURAL GENOM2 PROTEIN STRUCTURE INITIATIVE NEW YORK SGX RESEARCH CENTSTRUCTURAL GENOMICS NYSGXRC LIGASE
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES OF FATTY ACYL ADE LIGASES FROM E. COLI AND L. PNEUMOPHILA. J.MOL.BIOL. V. 406 313 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 3KXW - 1ZZ C22 H36 N5 O8 P CCCCCCCCCC....
2 3LNV - 1ZZ C22 H36 N5 O8 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 271 families.
1 3KXW - 1ZZ C22 H36 N5 O8 P CCCCCCCCCC....
2 3LNV - 1ZZ C22 H36 N5 O8 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 223 families.
1 3KXW - 1ZZ C22 H36 N5 O8 P CCCCCCCCCC....
2 3LNV - 1ZZ C22 H36 N5 O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1ZZ; Similar ligands found: 389
No: Ligand ECFP6 Tc MDL keys Tc
1 1ZZ 1 1
2 WAQ 0.853933 0.925
3 MYR AMP 0.795699 0.975
4 5SV 0.731183 0.962025
5 OMR 0.728155 0.9875
6 LAQ 0.715686 0.880952
7 CA0 0.704545 0.864198
8 8LQ 0.702128 0.9
9 KG4 0.696629 0.864198
10 QA7 0.684211 0.888889
11 5AL 0.677419 0.898734
12 8LE 0.677419 0.865854
13 PRX 0.67033 0.911392
14 A2D 0.666667 0.839506
15 DLL 0.663265 0.875
16 8LH 0.663158 0.9
17 BT5 0.660714 0.850575
18 OOB 0.659794 0.875
19 BA3 0.651685 0.839506
20 M33 0.648352 0.851852
21 00A 0.646465 0.833333
22 SRP 0.645833 0.853659
23 AP5 0.644444 0.839506
24 B4P 0.644444 0.839506
25 ADP 0.644444 0.839506
26 8QN 0.642857 0.898734
27 AT4 0.637363 0.809524
28 AN2 0.637363 0.829268
29 PAJ 0.636364 0.857143
30 4AD 0.636364 0.843373
31 AMP 0.632184 0.8375
32 A 0.632184 0.8375
33 ADX 0.630435 0.764045
34 ABM 0.629214 0.8625
35 45A 0.629214 0.8625
36 ME8 0.627451 0.880952
37 TXA 0.627451 0.876543
38 B5Y 0.625 0.865854
39 3UK 0.623762 0.864198
40 ATP 0.623656 0.839506
41 ACP 0.623656 0.819277
42 HEJ 0.623656 0.839506
43 50T 0.623656 0.807229
44 AMO 0.62 0.853659
45 LAD 0.617647 0.879518
46 B5V 0.617647 0.853659
47 APR 0.617021 0.8625
48 AR6 0.617021 0.8625
49 5FA 0.617021 0.839506
50 AQP 0.617021 0.839506
51 ANP 0.614583 0.819277
52 PTJ 0.61165 0.86747
53 AD9 0.610526 0.819277
54 AGS 0.610526 0.8
55 B5M 0.609524 0.865854
56 OAD 0.607843 0.8875
57 AMP MG 0.606742 0.825
58 SON 0.602151 0.876543
59 ATF 0.602041 0.809524
60 PR8 0.601942 0.891566
61 9SN 0.6 0.823529
62 YLB 0.598214 0.927711
63 4UV 0.598131 0.843373
64 ACQ 0.597938 0.819277
65 GAP 0.597938 0.841463
66 A12 0.597826 0.831325
67 AP2 0.597826 0.831325
68 NB8 0.596154 0.823529
69 FA5 0.59434 0.853659
70 V2G 0.591837 0.845238
71 SRA 0.588889 0.797619
72 IOT 0.587719 0.850575
73 4UU 0.587156 0.843373
74 YLP 0.585586 0.927711
75 ADP MG 0.585106 0.8375
76 ADP BEF 0.585106 0.8375
77 A22 0.584158 0.829268
78 AHX 0.582524 0.802326
79 BIS 0.580952 0.833333
80 3OD 0.580952 0.8875
81 4UW 0.580357 0.857143
82 6YZ 0.58 0.819277
83 AU1 0.578947 0.819277
84 OZV 0.578431 0.839506
85 25A 0.578431 0.839506
86 9X8 0.576923 0.843373
87 HQG 0.574257 0.851852
88 A3R 0.572816 0.833333
89 LPA AMP 0.571429 0.858824
90 DAL AMP 0.568627 0.875
91 APC 0.56701 0.831325
92 FYA 0.566038 0.829268
93 T99 0.565657 0.809524
94 TAT 0.565657 0.809524
95 AYB 0.564103 0.916667
96 9ZA 0.563107 0.855422
97 9ZD 0.563107 0.855422
98 TYM 0.561404 0.853659
99 APC MG 0.561224 0.839506
100 ADV 0.561224 0.853659
101 RBY 0.561224 0.853659
102 XAH 0.559633 0.837209
103 A1R 0.557692 0.833333
104 ADQ 0.557692 0.841463
105 YLC 0.556522 0.880952
106 JNT 0.552381 0.841463
107 KMQ 0.550459 0.876543
108 25L 0.546296 0.829268
109 ATP MG 0.545455 0.8375
110 ADP PO3 0.545455 0.8375
111 BEF ADP 0.54 0.817073
112 DQV 0.539823 0.851852
113 GTA 0.539823 0.795455
114 ANP MG 0.539216 0.829268
115 ALF ADP 0.539216 0.77907
116 NAI 0.53913 0.811765
117 DND 0.53913 0.853659
118 MAP 0.538462 0.8
119 CNA 0.537815 0.831325
120 G3A 0.535714 0.802326
121 AOC 0.531915 0.731707
122 G5P 0.530973 0.802326
123 48N 0.530435 0.86747
124 T5A 0.529412 0.818182
125 YLA 0.529412 0.860465
126 BTX 0.528926 0.83908
127 LMS 0.526882 0.744444
128 NAX 0.525862 0.804598
129 5AS 0.525773 0.76087
130 VO4 ADP 0.524272 0.819277
131 TXE 0.521368 0.833333
132 F2R 0.520661 0.818182
133 YLY 0.52 0.939759
134 GA7 0.517544 0.831325
135 7MD 0.517544 0.858824
136 ARG AMP 0.517544 0.806818
137 L3W 0.516949 0.831325
138 7MC 0.516949 0.882353
139 COD 0.516393 0.852273
140 NAD 0.516393 0.851852
141 6V0 0.512821 0.802326
142 TXD 0.512821 0.833333
143 UP5 0.512821 0.821429
144 NAQ 0.511811 0.86747
145 A3D 0.508065 0.864198
146 AFH 0.504348 0.793103
147 UPA 0.504202 0.811765
148 AP0 0.504202 0.823529
149 4TC 0.504202 0.802326
150 139 0.504132 0.825581
151 D4F 0.503937 0.795455
152 AMP DBH 0.5 0.797619
153 A4P 0.5 0.741935
154 TAD 0.5 0.813953
155 M24 0.496063 0.804598
156 9K8 0.495495 0.71875
157 NVA LMS 0.495413 0.774194
158 TSB 0.495327 0.758242
159 A5A 0.495238 0.766667
160 G5A 0.495146 0.723404
161 H1Q 0.49505 0.804878
162 5CD 0.494382 0.716049
163 RAB 0.494253 0.728395
164 XYA 0.494253 0.728395
165 ADN 0.494253 0.728395
166 NAD TDB 0.491667 0.839506
167 NAD IBO 0.491667 0.839506
168 LEU LMS 0.490909 0.734043
169 ADP BMA 0.490909 0.819277
170 K15 0.490909 0.831325
171 3DH 0.489362 0.753086
172 DZD 0.488 0.835294
173 54H 0.485981 0.75
174 52H 0.485981 0.741935
175 VMS 0.485981 0.75
176 ATR 0.485437 0.814815
177 PAP 0.485437 0.82716
178 P1H 0.485075 0.848837
179 A3P 0.484848 0.8375
180 N0B 0.484615 0.860465
181 3AM 0.484211 0.802469
182 80F 0.484127 0.777778
183 5N5 0.483146 0.707317
184 AHZ 0.483051 0.858824
185 ATP A 0.482456 0.82716
186 ATP A A A 0.482456 0.82716
187 JB6 0.482143 0.833333
188 ARU 0.481818 0.793103
189 53H 0.481481 0.741935
190 NAE 0.48062 0.865854
191 AR6 AR6 0.478632 0.839506
192 EP4 0.478261 0.714286
193 A4D 0.477778 0.707317
194 EAD 0.477273 0.825581
195 SSA 0.476636 0.723404
196 2A5 0.475728 0.819277
197 DTA 0.473118 0.722892
198 M2T 0.473118 0.697674
199 NSS 0.472727 0.723404
200 LSS 0.472727 0.744681
201 A2R 0.472222 0.851852
202 PPS 0.471698 0.744444
203 649 0.471074 0.765957
204 ITT 0.470588 0.792683
205 A2P 0.47 0.825
206 MYA 0.468531 0.866667
207 UCC 0.468531 0.866667
208 ST9 0.468531 0.866667
209 5F9 0.468531 0.866667
210 MFK 0.468531 0.866667
211 DCC 0.468531 0.866667
212 AMP NAD 0.468254 0.851852
213 MTA 0.468085 0.731707
214 8X1 0.46789 0.71875
215 5CA 0.46789 0.723404
216 ADJ 0.467742 0.827586
217 YSA 0.465517 0.723404
218 J7C 0.464646 0.689655
219 7D5 0.463158 0.783133
220 ZID 0.462121 0.841463
221 CO8 0.461538 0.866667
222 KAA 0.460177 0.755319
223 P5A 0.460177 0.765957
224 GSU 0.460177 0.76087
225 S4M 0.46 0.75
226 6MZ 0.46 0.82716
227 7D3 0.46 0.785714
228 DSZ 0.459459 0.741935
229 6RE 0.459184 0.681818
230 ALF ADP 3PG 0.459016 0.793103
231 AF3 ADP 3PG 0.459016 0.793103
232 NHM 0.458904 0.866667
233 UOQ 0.458904 0.866667
234 NHW 0.458904 0.866667
235 AAT 0.457944 0.712644
236 6AD 0.457944 0.793103
237 7C5 0.457627 0.752941
238 8PZ 0.456897 0.723404
239 4TA 0.456693 0.806818
240 7D4 0.456311 0.785714
241 0ET 0.455172 0.866667
242 NDE 0.452555 0.831325
243 5X8 0.451923 0.722892
244 4YB 0.45 0.744681
245 KH3 0.45 0.821429
246 V3L 0.448598 0.8625
247 J4G 0.447368 0.865854
248 0T1 0.44697 0.863636
249 0UM 0.446429 0.807229
250 NAJ PZO 0.446154 0.781609
251 FB0 0.446043 0.865169
252 NDC 0.446043 0.890244
253 NWW 0.445652 0.675
254 GJV 0.445545 0.693182
255 0WD 0.445312 0.802326
256 SA8 0.443396 0.77381
257 2AM 0.443299 0.792683
258 KOY 0.442623 0.780488
259 MHZ 0.442308 0.781609
260 MAO 0.441176 0.781609
261 B1U 0.440678 0.686869
262 38V 0.440298 0.795455
263 DSH 0.44 0.729412
264 NEC 0.44 0.707317
265 JSQ 0.439252 0.8
266 HFD 0.439252 0.8
267 O02 0.439252 0.802326
268 NA7 0.438596 0.853659
269 5AD 0.438202 0.683544
270 SFG 0.438095 0.753086
271 NJP 0.4375 0.821429
272 HXC 0.4375 0.866667
273 Z5A 0.437037 0.78022
274 S7M 0.436364 0.776471
275 V47 0.436364 0.7625
276 SMM 0.436364 0.770115
277 MRR 0.436242 0.866667
278 MRS 0.436242 0.866667
279 CAJ 0.435714 0.886364
280 IMO 0.435644 0.802469
281 A3N 0.435644 0.682353
282 WSA 0.435484 0.731183
283 PLM COA 0.435374 0.855556
284 DAO COA 0.435374 0.855556
285 EO3 COA 0.435374 0.855556
286 DCR COA 0.435374 0.855556
287 MYR COA 0.435374 0.855556
288 X90 COA 0.435374 0.855556
289 DKA COA 0.435374 0.855556
290 SAM 0.435185 0.755814
291 6IA 0.435185 0.813953
292 ZAS 0.434343 0.686047
293 HYC 0.433566 0.855422
294 NDP 0.433071 0.802326
295 NAJ PYZ 0.432836 0.747253
296 NO7 0.432432 0.788235
297 K3K 0.432203 0.697674
298 EEM 0.431193 0.755814
299 SFD 0.430556 0.70297
300 8Z2 0.430464 0.857143
301 OVE 0.43 0.764706
302 A5D 0.429907 0.722892
303 NVA 2AD 0.429907 0.761905
304 HDC 0.42953 0.866667
305 LQJ 0.428571 0.817073
306 ODP 0.426357 0.793103
307 SAH 0.425926 0.746988
308 SAI 0.425926 0.738095
309 A3G 0.425743 0.714286
310 K3E 0.425 0.689655
311 6K6 0.424779 0.804878
312 QXP 0.424779 0.691489
313 NAD BBN 0.424658 0.758242
314 DAT 0.424528 0.807229
315 CUU 0.424528 0.817073
316 DTP 0.422018 0.807229
317 3AT 0.422018 0.817073
318 NPW 0.421875 0.795455
319 DCA 0.421053 0.863636
320 9JJ 0.421053 0.775281
321 8Q2 0.420635 0.701031
322 FDA 0.41958 0.771739
323 NAP 0.419118 0.841463
324 FNK 0.418919 0.765957
325 NZQ 0.418605 0.793103
326 62X 0.417391 0.790698
327 6FA 0.416667 0.797753
328 AMX 0.416058 0.852273
329 COA 0.414815 0.842697
330 AV2 0.414414 0.77381
331 2SA 0.414414 0.831325
332 NWQ 0.414141 0.679012
333 QXG 0.413793 0.684211
334 CS8 0.413333 0.857143
335 NA0 0.413043 0.853659
336 CMX 0.413043 0.863636
337 VRT 0.412844 0.771084
338 GEK 0.412281 0.741176
339 AVV 0.412281 0.823529
340 NHD 0.412214 0.829268
341 A3T 0.411215 0.753086
342 FAD 0.410959 0.806818
343 FAS 0.410959 0.806818
344 ETB 0.410448 0.831461
345 R2V 0.410256 0.691489
346 F2N 0.410256 0.774194
347 NAD CJ3 0.409396 0.734043
348 NMX 0.408451 0.78125
349 TXP 0.407692 0.823529
350 HAX 0.407143 0.824176
351 K2R 0.40678 0.829268
352 APU 0.40625 0.8
353 30N 0.405797 0.773196
354 CAO 0.405797 0.815217
355 J7V 0.405797 0.811111
356 COS 0.405797 0.824176
357 A3S 0.40566 0.722892
358 A7D 0.40566 0.73494
359 7DD 0.40566 0.82716
360 SCD 0.405594 0.863636
361 6NA COA 0.405405 0.855556
362 AMZ 0.40404 0.792683
363 C2R 0.40404 0.804878
364 RFL 0.403974 0.78022
365 NAD NDT 0.403846 0.679612
366 N5A 0.403846 0.678571
367 FAD CNX 0.403846 0.802083
368 GGZ 0.403509 0.722222
369 KY2 0.403509 0.715909
370 KB1 0.403361 0.704545
371 KXW 0.403226 0.752941
372 N01 0.402985 0.851852
373 SCO 0.402878 0.863636
374 BCO 0.402778 0.844444
375 7D7 0.402174 0.682927
376 PGS 0.401869 0.75
377 A6D 0.401709 0.67033
378 PO4 PO4 A A A A PO4 0.401709 0.802469
379 V1N 0.401639 0.8625
380 CA6 0.401408 0.785714
381 SOP 0.401408 0.844444
382 MCD 0.401408 0.886364
383 ACO 0.4 0.855556
384 6C6 0.4 0.853659
385 SO8 0.4 0.768293
386 62F 0.4 0.795455
387 71V 0.4 0.770115
388 FAM 0.4 0.824176
389 FCX 0.4 0.835165
Similar Ligands (3D)
Ligand no: 1; Ligand: 1ZZ; 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 : 3KXW; Ligand: 1ZZ; 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: 3kxw.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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