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 250 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 217 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 181 families.
1 3KXW - 1ZZ C22 H36 N5 O8 P CCCCCCCCCC....
2 3LNV - 1ZZ C22 H36 N5 O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1ZZ; Similar ligands found: 334
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 5AL 0.677419 0.898734
9 PRX 0.67033 0.911392
10 A2D 0.666667 0.839506
11 DLL 0.663265 0.875
12 BT5 0.660714 0.850575
13 OOB 0.659794 0.875
14 BA3 0.651685 0.839506
15 M33 0.648352 0.851852
16 00A 0.646465 0.833333
17 SRP 0.645833 0.853659
18 AP5 0.644444 0.839506
19 ADP 0.644444 0.839506
20 B4P 0.644444 0.839506
21 8QN 0.642857 0.898734
22 AN2 0.637363 0.829268
23 PAJ 0.636364 0.857143
24 4AD 0.636364 0.843373
25 A 0.632184 0.8375
26 AMP 0.632184 0.8375
27 ADX 0.630435 0.764045
28 ABM 0.629214 0.8625
29 TXA 0.627451 0.876543
30 ME8 0.627451 0.880952
31 3UK 0.623762 0.864198
32 ATP 0.623656 0.839506
33 ACP 0.623656 0.819277
34 50T 0.623656 0.807229
35 AMO 0.62 0.853659
36 LAD 0.617647 0.879518
37 AQP 0.617021 0.839506
38 APR 0.617021 0.8625
39 5FA 0.617021 0.839506
40 AR6 0.617021 0.8625
41 ANP 0.614583 0.819277
42 PTJ 0.61165 0.86747
43 SAP 0.610526 0.8
44 AGS 0.610526 0.8
45 AD9 0.610526 0.819277
46 YAP 0.609524 0.843373
47 OAD 0.607843 0.8875
48 SON 0.602151 0.876543
49 ATF 0.602041 0.809524
50 PR8 0.601942 0.891566
51 9SN 0.6 0.823529
52 AMP MG 0.6 0.795181
53 YLB 0.598214 0.927711
54 4UV 0.598131 0.843373
55 GAP 0.597938 0.841463
56 ACQ 0.597938 0.819277
57 A12 0.597826 0.831325
58 AP2 0.597826 0.831325
59 NB8 0.596154 0.823529
60 FA5 0.59434 0.853659
61 SRA 0.588889 0.797619
62 IOT 0.587719 0.850575
63 4UU 0.587156 0.843373
64 YLP 0.585586 0.927711
65 A22 0.584158 0.829268
66 AHX 0.582524 0.802326
67 3OD 0.580952 0.8875
68 BIS 0.580952 0.833333
69 4UW 0.580357 0.857143
70 AU1 0.578947 0.819277
71 ADP MG 0.578947 0.807229
72 25A 0.578431 0.839506
73 BEF ADP 0.572917 0.788235
74 ADP BEF 0.572917 0.788235
75 LPA AMP 0.571429 0.858824
76 DAL AMP 0.568627 0.875
77 APC 0.56701 0.831325
78 FYA 0.566038 0.829268
79 TAT 0.565657 0.809524
80 AYB 0.564103 0.916667
81 TYM 0.561404 0.853659
82 ADV 0.561224 0.853659
83 RBY 0.561224 0.853659
84 XAH 0.559633 0.837209
85 ADQ 0.557692 0.841463
86 A1R 0.557692 0.833333
87 YLC 0.556522 0.880952
88 25L 0.546296 0.829268
89 ADP PO3 0.545455 0.8375
90 ATP MG 0.54 0.807229
91 GTA 0.539823 0.795455
92 ALF ADP 0.539216 0.77907
93 ADP ALF 0.539216 0.77907
94 NAI 0.53913 0.811765
95 DND 0.53913 0.853659
96 NXX 0.53913 0.853659
97 MAP 0.538462 0.8
98 CNA 0.537815 0.831325
99 G3A 0.535714 0.802326
100 ANP MG 0.533981 0.8
101 AOC 0.531915 0.731707
102 TYR AMP 0.531532 0.831325
103 G5P 0.530973 0.802326
104 48N 0.530435 0.86747
105 YLA 0.529412 0.860465
106 T5A 0.529412 0.818182
107 BTX 0.528926 0.83908
108 NAX 0.525862 0.804598
109 5AS 0.525773 0.76087
110 TXE 0.521368 0.833333
111 YLY 0.52 0.939759
112 VO4 ADP 0.519231 0.829268
113 ADP VO4 0.519231 0.829268
114 7MD 0.517544 0.858824
115 7MC 0.516949 0.882353
116 COD 0.516393 0.852273
117 NAD 0.516393 0.851852
118 UP5 0.512821 0.821429
119 TXD 0.512821 0.833333
120 6V0 0.512821 0.802326
121 NAQ 0.511811 0.86747
122 A3D 0.508065 0.864198
123 AFH 0.504348 0.793103
124 4TC 0.504202 0.802326
125 UPA 0.504202 0.811765
126 AP0 0.504202 0.823529
127 139 0.504132 0.825581
128 A A 0.5 0.817073
129 AMP DBH 0.5 0.797619
130 TAD 0.5 0.813953
131 A4P 0.5 0.741935
132 M24 0.496063 0.804598
133 ARG AMP 0.495726 0.806818
134 NVA LMS 0.495413 0.782609
135 TSB 0.495327 0.758242
136 A5A 0.495238 0.766667
137 G5A 0.495146 0.723404
138 5CD 0.494382 0.716049
139 XYA 0.494253 0.728395
140 RAB 0.494253 0.728395
141 ADN 0.494253 0.728395
142 K15 0.490909 0.831325
143 ADP BMA 0.490909 0.819277
144 3DH 0.489362 0.753086
145 DZD 0.488 0.835294
146 VMS 0.485981 0.75
147 54H 0.485981 0.75
148 52H 0.485981 0.741935
149 PAP 0.485437 0.82716
150 ATR 0.485437 0.814815
151 P1H 0.485075 0.848837
152 A3P 0.484848 0.8375
153 N0B 0.484615 0.860465
154 3AM 0.484211 0.802469
155 NAD IBO 0.483871 0.821429
156 5N5 0.483146 0.707317
157 AHZ 0.483051 0.858824
158 ATP A A A 0.482456 0.82716
159 JB6 0.482143 0.833333
160 ARU 0.481818 0.793103
161 53H 0.481481 0.741935
162 NAE 0.48062 0.865854
163 AR6 AR6 0.478632 0.839506
164 EP4 0.478261 0.714286
165 A4D 0.477778 0.707317
166 EAD 0.477273 0.825581
167 SSA 0.476636 0.723404
168 2A5 0.475728 0.819277
169 AMP NAD 0.473282 0.853659
170 DTA 0.473118 0.722892
171 M2T 0.473118 0.697674
172 LSS 0.472727 0.744681
173 NSS 0.472727 0.723404
174 A2R 0.472222 0.851852
175 PPS 0.471698 0.744444
176 649 0.471074 0.765957
177 ITT 0.470588 0.792683
178 A2P 0.47 0.825
179 MFK 0.468531 0.866667
180 MYA 0.468531 0.866667
181 5F9 0.468531 0.866667
182 DCC 0.468531 0.866667
183 UCC 0.468531 0.866667
184 ST9 0.468531 0.866667
185 MTA 0.468085 0.731707
186 5CA 0.46789 0.723404
187 ADJ 0.467742 0.827586
188 YSA 0.465517 0.723404
189 J7C 0.464646 0.689655
190 LEU LMS 0.464286 0.744681
191 7D5 0.463158 0.783133
192 ZID 0.462121 0.841463
193 CO8 0.461538 0.866667
194 P5A 0.460177 0.765957
195 GSU 0.460177 0.76087
196 KAA 0.460177 0.755319
197 S4M 0.46 0.75
198 7D3 0.46 0.785714
199 DSZ 0.459459 0.741935
200 6RE 0.459184 0.681818
201 ALF ADP 3PG 0.459016 0.793103
202 AF3 ADP 3PG 0.459016 0.793103
203 LA8 ALF 3PG 0.459016 0.793103
204 NHW 0.458904 0.866667
205 NHM 0.458904 0.866667
206 UOQ 0.458904 0.866667
207 AAT 0.457944 0.712644
208 6AD 0.457944 0.793103
209 7C5 0.457627 0.752941
210 4TA 0.456693 0.806818
211 7D4 0.456311 0.785714
212 0ET 0.455172 0.866667
213 NAJ PYZ 0.454545 0.784091
214 NDE 0.452555 0.831325
215 5X8 0.451923 0.722892
216 KH3 0.45 0.821429
217 4YB 0.45 0.744681
218 V3L 0.448598 0.8625
219 0T1 0.44697 0.863636
220 0UM 0.446429 0.807229
221 NAJ PZO 0.446154 0.781609
222 FB0 0.446043 0.865169
223 NDC 0.446043 0.890244
224 GJV 0.445545 0.693182
225 G A A A 0.445312 0.781609
226 0WD 0.445312 0.802326
227 SA8 0.443396 0.77381
228 2AM 0.443299 0.792683
229 MHZ 0.442308 0.781609
230 U A G G 0.44186 0.790698
231 MAO 0.441176 0.781609
232 NEC 0.44 0.707317
233 DSH 0.44 0.729412
234 NA7 0.438596 0.853659
235 5AD 0.438202 0.683544
236 SFG 0.438095 0.753086
237 NJP 0.4375 0.821429
238 HXC 0.4375 0.866667
239 Z5A 0.437037 0.78022
240 SMM 0.436364 0.770115
241 S7M 0.436364 0.776471
242 MRR 0.436242 0.866667
243 MRS 0.436242 0.866667
244 CAJ 0.435714 0.886364
245 A3N 0.435644 0.682353
246 IMO 0.435644 0.802469
247 WSA 0.435484 0.731183
248 COA PLM 0.435374 0.855556
249 COA MYR 0.435374 0.855556
250 PLM COA 0.435374 0.855556
251 6IA 0.435185 0.813953
252 SAM 0.435185 0.755814
253 ZAS 0.434343 0.686047
254 HYC 0.433566 0.855422
255 NDP 0.433071 0.802326
256 EEM 0.431193 0.755814
257 SFD 0.430556 0.70297
258 8Z2 0.430464 0.857143
259 OVE 0.43 0.764706
260 A5D 0.429907 0.722892
261 HDC 0.42953 0.866667
262 ODP 0.426357 0.793103
263 SAI 0.425926 0.738095
264 SAH 0.425926 0.746988
265 A3G 0.425743 0.714286
266 6K6 0.424779 0.804878
267 NAD BBN 0.424658 0.758242
268 DAT 0.424528 0.807229
269 3AT 0.422018 0.817073
270 DTP 0.422018 0.807229
271 NPW 0.421875 0.795455
272 DCA 0.421053 0.863636
273 FDA 0.41958 0.771739
274 NAP 0.419118 0.841463
275 FNK 0.418919 0.765957
276 NZQ 0.418605 0.793103
277 62X 0.417391 0.790698
278 6FA 0.416667 0.797753
279 AMX 0.416058 0.852273
280 COA 0.414815 0.842697
281 2SA 0.414414 0.831325
282 AV2 0.414414 0.77381
283 A A A 0.413793 0.851852
284 CS8 0.413333 0.857143
285 NA0 0.413043 0.853659
286 CMX 0.413043 0.863636
287 VRT 0.412844 0.771084
288 AVV 0.412281 0.823529
289 GEK 0.412281 0.741176
290 NHD 0.412214 0.829268
291 A3T 0.411215 0.753086
292 FAS 0.410959 0.806818
293 FAD 0.410959 0.806818
294 ETB 0.410448 0.831461
295 F2N 0.410256 0.774194
296 NAD CJ3 0.409396 0.734043
297 NMX 0.408451 0.78125
298 TXP 0.407692 0.823529
299 HAX 0.407143 0.824176
300 A U 0.40625 0.8
301 APU 0.40625 0.8
302 COS 0.405797 0.824176
303 CAO 0.405797 0.815217
304 30N 0.405797 0.773196
305 J7V 0.405797 0.811111
306 7DD 0.40566 0.82716
307 A3S 0.40566 0.722892
308 A7D 0.40566 0.73494
309 SCD 0.405594 0.863636
310 C2R 0.40404 0.804878
311 AMZ 0.40404 0.792683
312 RFL 0.403974 0.78022
313 NAD NDT 0.403846 0.679612
314 FAD CNX 0.403846 0.802083
315 GGZ 0.403509 0.722222
316 KB1 0.403361 0.704545
317 N01 0.402985 0.851852
318 SCO 0.402878 0.863636
319 BCO 0.402778 0.844444
320 7D7 0.402174 0.682927
321 PGS 0.401869 0.75
322 A6D 0.401709 0.67033
323 PO4 PO4 A A A A PO4 0.401709 0.802469
324 V1N 0.401639 0.8625
325 CA6 0.401408 0.785714
326 SOP 0.401408 0.844444
327 MCD 0.401408 0.886364
328 62F 0.4 0.795455
329 71V 0.4 0.770115
330 ACO 0.4 0.855556
331 SO8 0.4 0.768293
332 FCX 0.4 0.835165
333 FAM 0.4 0.824176
334 6C6 0.4 0.853659
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KXW; Ligand: 1ZZ; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 3kxw.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KOD AMP 0.00009364 0.41698 1.35593
2 4DFU QUE 0.01921 0.41293 2.79503
3 1XXR MAN 0.01578 0.42532 3.72671
4 3R75 PYR 0.03346 0.40308 3.89831
5 3H4L ANP 0.01126 0.40244 4.08719
6 2J5V RGP 0.01435 0.42512 4.35967
7 4B2G V1N 0.0004337 0.45303 4.40678
8 4DG8 AMP 0.00001128 0.54871 5.42373
9 5MST AMP 0.00000001847 0.6604 5.9322
10 5MST FUM 0.00000007491 0.59767 5.9322
11 1RYO OXL 0.02395 0.40393 6.11621
12 4EPM AMP 0.0008213 0.43776 6.71256
13 3C5E ATP 0.000001722 0.41299 6.84211
14 2Y4O DLL 0.0000001128 0.59689 8.80361
15 3CW9 AMP 0.000003361 0.56625 10.1695
16 3CW9 01A 0.001042 0.41818 10.1695
17 5DQY BEZ 0.0272 0.41049 10.4762
18 2Y4N PAC 0.0000005829 0.57997 10.7551
19 2Y4N DLL 0.0000005087 0.53598 10.7551
20 1V25 ANP 0.0000001032 0.52525 12.3845
21 5MSD AMP 0.00000004616 0.65977 14.5763
22 5MSD BEZ 0.00000005358 0.63189 14.5763
23 1RY2 AMP 0.000001977 0.59142 16.9492
24 3NYQ AMP 0.000007142 0.51923 17.4257
25 3NYQ MCA 0.00000663 0.51881 17.4257
26 1MDB AMP DBH 0.0000001589 0.61127 20.7792
27 1WZ1 DNS 0.02001 0.41822 25.2033
28 2D1S SLU 0.0000000433 0.56769 30.292
29 3IES M24 0.0000002237 0.58149 31.9419
30 4D57 ARG AMP 0.00000002741 0.53597 32.1117
31 4FUT ATP 0.00000006722 0.62759 33.3996
32 3O84 HTJ 0.000001589 0.53869 33.6397
33 5X8G S0N 0.000006454 0.54204 34.433
34 1AMU AMP 0.0000003015 0.62186 35.3464
35 5N9X ATP 0.00000004244 0.62868 35.3497
36 5N9X 8QN 0.00000003529 0.62474 35.3497
37 5N9X THR 0.00007206 0.54434 35.3497
38 4R0M FA5 0.00000002415 0.60448 35.4237
39 5C5H 4YB 0.000001522 0.53428 35.9823
40 5OE4 3UK 0.000000708 0.57636 36.3636
41 3E7W AMP 0.00000411 0.5763 37.3777
42 4GXQ ATP 0.00000002402 0.63927 38.1423
43 3DHV DAL AMP 0.0000001163 0.60994 39.2578
44 5IE3 AMP 0.0000005639 0.5555 40.2724
45 5IE3 OXD 0.0000005639 0.5555 40.2724
46 4RLQ 3SK 0.0000297 0.42077 41.0405
47 5BSR AMP 0.0000008174 0.57026 43.5424
48 5BSR COA 0.000002037 0.57017 43.5424
49 5EY9 5SV 0.0000000001829 0.6951 47.6271
50 5HM3 649 0.0000000004303 0.63773 48.1356
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