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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 293 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 250 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 204 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: 346
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 AT4 0.637363 0.809524
23 AN2 0.637363 0.829268
24 4AD 0.636364 0.843373
25 PAJ 0.636364 0.857143
26 A 0.632184 0.8375
27 AMP 0.632184 0.8375
28 ADX 0.630435 0.764045
29 ABM 0.629214 0.8625
30 ME8 0.627451 0.880952
31 TXA 0.627451 0.876543
32 B5Y 0.625 0.865854
33 3UK 0.623762 0.864198
34 ACP 0.623656 0.819277
35 ATP 0.623656 0.839506
36 50T 0.623656 0.807229
37 HEJ 0.623656 0.839506
38 AMO 0.62 0.853659
39 LAD 0.617647 0.879518
40 B5V 0.617647 0.853659
41 AQP 0.617021 0.839506
42 AR6 0.617021 0.8625
43 5FA 0.617021 0.839506
44 APR 0.617021 0.8625
45 ANP 0.614583 0.819277
46 PTJ 0.61165 0.86747
47 AD9 0.610526 0.819277
48 SAP 0.610526 0.8
49 AGS 0.610526 0.8
50 YAP 0.609524 0.843373
51 B5M 0.609524 0.865854
52 OAD 0.607843 0.8875
53 SON 0.602151 0.876543
54 ATF 0.602041 0.809524
55 PR8 0.601942 0.891566
56 9SN 0.6 0.823529
57 YLB 0.598214 0.927711
58 4UV 0.598131 0.843373
59 GAP 0.597938 0.841463
60 ACQ 0.597938 0.819277
61 AP2 0.597826 0.831325
62 A12 0.597826 0.831325
63 NB8 0.596154 0.823529
64 FA5 0.59434 0.853659
65 SRA 0.588889 0.797619
66 IOT 0.587719 0.850575
67 4UU 0.587156 0.843373
68 YLP 0.585586 0.927711
69 A22 0.584158 0.829268
70 AHX 0.582524 0.802326
71 BIS 0.580952 0.833333
72 3OD 0.580952 0.8875
73 4UW 0.580357 0.857143
74 6YZ 0.58 0.819277
75 AU1 0.578947 0.819277
76 25A 0.578431 0.839506
77 9X8 0.576923 0.843373
78 A3R 0.572816 0.833333
79 LPA AMP 0.571429 0.858824
80 DAL AMP 0.568627 0.875
81 APC 0.56701 0.831325
82 FYA 0.566038 0.829268
83 T99 0.565657 0.809524
84 TAT 0.565657 0.809524
85 AYB 0.564103 0.916667
86 9ZD 0.563107 0.855422
87 9ZA 0.563107 0.855422
88 TYM 0.561404 0.853659
89 RBY 0.561224 0.853659
90 ADV 0.561224 0.853659
91 XAH 0.559633 0.837209
92 A1R 0.557692 0.833333
93 ADQ 0.557692 0.841463
94 YLC 0.556522 0.880952
95 25L 0.546296 0.829268
96 ADP PO3 0.545455 0.8375
97 TYR AMP 0.540541 0.821429
98 DQV 0.539823 0.851852
99 GTA 0.539823 0.795455
100 ADP ALF 0.539216 0.77907
101 ALF ADP 0.539216 0.77907
102 DND 0.53913 0.853659
103 NAI 0.53913 0.811765
104 NXX 0.53913 0.853659
105 MAP 0.538462 0.8
106 CNA 0.537815 0.831325
107 G3A 0.535714 0.802326
108 AOC 0.531915 0.731707
109 G5P 0.530973 0.802326
110 48N 0.530435 0.86747
111 T5A 0.529412 0.818182
112 YLA 0.529412 0.860465
113 BTX 0.528926 0.83908
114 LMS 0.526882 0.744444
115 NAX 0.525862 0.804598
116 5AS 0.525773 0.76087
117 TXE 0.521368 0.833333
118 F2R 0.520661 0.818182
119 YLY 0.52 0.939759
120 VO4 ADP 0.519231 0.829268
121 ADP VO4 0.519231 0.829268
122 7MD 0.517544 0.858824
123 GA7 0.517544 0.831325
124 ARG AMP 0.517544 0.806818
125 7MC 0.516949 0.882353
126 NAD 0.516393 0.851852
127 COD 0.516393 0.852273
128 TXD 0.512821 0.833333
129 UP5 0.512821 0.821429
130 6V0 0.512821 0.802326
131 NAQ 0.511811 0.86747
132 A3D 0.508065 0.864198
133 AFH 0.504348 0.793103
134 AP0 0.504202 0.823529
135 4TC 0.504202 0.802326
136 UPA 0.504202 0.811765
137 139 0.504132 0.825581
138 A4P 0.5 0.741935
139 A A 0.5 0.817073
140 AMP DBH 0.5 0.797619
141 TAD 0.5 0.813953
142 M24 0.496063 0.804598
143 9K8 0.495495 0.71875
144 NVA LMS 0.495413 0.774194
145 TSB 0.495327 0.758242
146 A5A 0.495238 0.766667
147 G5A 0.495146 0.723404
148 5CD 0.494382 0.716049
149 RAB 0.494253 0.728395
150 ADN 0.494253 0.728395
151 XYA 0.494253 0.728395
152 K15 0.490909 0.831325
153 ADP BMA 0.490909 0.819277
154 3DH 0.489362 0.753086
155 DZD 0.488 0.835294
156 54H 0.485981 0.75
157 52H 0.485981 0.741935
158 VMS 0.485981 0.75
159 ATR 0.485437 0.814815
160 PAP 0.485437 0.82716
161 P1H 0.485075 0.848837
162 A3P 0.484848 0.8375
163 N0B 0.484615 0.860465
164 3AM 0.484211 0.802469
165 80F 0.484127 0.777778
166 5N5 0.483146 0.707317
167 AHZ 0.483051 0.858824
168 ATP A A A 0.482456 0.82716
169 JB6 0.482143 0.833333
170 ARU 0.481818 0.793103
171 53H 0.481481 0.741935
172 NAE 0.48062 0.865854
173 AR6 AR6 0.478632 0.839506
174 EP4 0.478261 0.714286
175 A4D 0.477778 0.707317
176 LEU LMS 0.477477 0.736842
177 EAD 0.477273 0.825581
178 SSA 0.476636 0.723404
179 2A5 0.475728 0.819277
180 M2T 0.473118 0.697674
181 DTA 0.473118 0.722892
182 LSS 0.472727 0.744681
183 NSS 0.472727 0.723404
184 A2R 0.472222 0.851852
185 PPS 0.471698 0.744444
186 649 0.471074 0.765957
187 ITT 0.470588 0.792683
188 A2P 0.47 0.825
189 DCC 0.468531 0.866667
190 ST9 0.468531 0.866667
191 MFK 0.468531 0.866667
192 5F9 0.468531 0.866667
193 MYA 0.468531 0.866667
194 UCC 0.468531 0.866667
195 AMP NAD 0.468254 0.851852
196 MTA 0.468085 0.731707
197 8X1 0.46789 0.71875
198 5CA 0.46789 0.723404
199 ADJ 0.467742 0.827586
200 YSA 0.465517 0.723404
201 J7C 0.464646 0.689655
202 7D5 0.463158 0.783133
203 ZID 0.462121 0.841463
204 CO8 0.461538 0.866667
205 P5A 0.460177 0.765957
206 KAA 0.460177 0.755319
207 GSU 0.460177 0.76087
208 S4M 0.46 0.75
209 7D3 0.46 0.785714
210 DSZ 0.459459 0.741935
211 6RE 0.459184 0.681818
212 AF3 ADP 3PG 0.459016 0.793103
213 UOQ 0.458904 0.866667
214 NHM 0.458904 0.866667
215 NHW 0.458904 0.866667
216 AAT 0.457944 0.712644
217 6AD 0.457944 0.793103
218 7C5 0.457627 0.752941
219 8PZ 0.456897 0.723404
220 4TA 0.456693 0.806818
221 7D4 0.456311 0.785714
222 0ET 0.455172 0.866667
223 NDE 0.452555 0.831325
224 5X8 0.451923 0.722892
225 4YB 0.45 0.744681
226 KH3 0.45 0.821429
227 V3L 0.448598 0.8625
228 0T1 0.44697 0.863636
229 0UM 0.446429 0.807229
230 NAJ PZO 0.446154 0.781609
231 NDC 0.446043 0.890244
232 FB0 0.446043 0.865169
233 GJV 0.445545 0.693182
234 0WD 0.445312 0.802326
235 G A A A 0.445312 0.781609
236 A G 0.445312 0.790698
237 SA8 0.443396 0.77381
238 2AM 0.443299 0.792683
239 MHZ 0.442308 0.781609
240 U A G G 0.44186 0.790698
241 MAO 0.441176 0.781609
242 NEC 0.44 0.707317
243 DSH 0.44 0.729412
244 HFD 0.439252 0.8
245 NA7 0.438596 0.853659
246 5AD 0.438202 0.683544
247 SFG 0.438095 0.753086
248 HXC 0.4375 0.866667
249 NJP 0.4375 0.821429
250 Z5A 0.437037 0.78022
251 S7M 0.436364 0.776471
252 SMM 0.436364 0.770115
253 MRS 0.436242 0.866667
254 MRR 0.436242 0.866667
255 CAJ 0.435714 0.886364
256 IMO 0.435644 0.802469
257 A3N 0.435644 0.682353
258 WSA 0.435484 0.731183
259 COA PLM 0.435374 0.855556
260 PLM COA 0.435374 0.855556
261 SAM 0.435185 0.755814
262 6IA 0.435185 0.813953
263 ZAS 0.434343 0.686047
264 HYC 0.433566 0.855422
265 NDP 0.433071 0.802326
266 NAJ PYZ 0.432836 0.747253
267 EEM 0.431193 0.755814
268 SFD 0.430556 0.70297
269 8Z2 0.430464 0.857143
270 OVE 0.43 0.764706
271 NVA 2AD 0.429907 0.761905
272 A5D 0.429907 0.722892
273 HDC 0.42953 0.866667
274 ODP 0.426357 0.793103
275 SAI 0.425926 0.738095
276 SAH 0.425926 0.746988
277 A3G 0.425743 0.714286
278 6K6 0.424779 0.804878
279 DAT 0.424528 0.807229
280 U A 0.424242 0.811765
281 3AT 0.422018 0.817073
282 DTP 0.422018 0.807229
283 NPW 0.421875 0.795455
284 DCA 0.421053 0.863636
285 9JJ 0.421053 0.775281
286 8Q2 0.420635 0.701031
287 FDA 0.41958 0.771739
288 NAP 0.419118 0.841463
289 FNK 0.418919 0.765957
290 NZQ 0.418605 0.793103
291 62X 0.417391 0.790698
292 6FA 0.416667 0.797753
293 AMX 0.416058 0.852273
294 COA 0.414815 0.842697
295 2SA 0.414414 0.831325
296 AV2 0.414414 0.77381
297 A A A 0.413793 0.851852
298 CS8 0.413333 0.857143
299 NA0 0.413043 0.853659
300 CMX 0.413043 0.863636
301 VRT 0.412844 0.771084
302 AVV 0.412281 0.823529
303 GEK 0.412281 0.741176
304 NHD 0.412214 0.829268
305 A3T 0.411215 0.753086
306 FAD 0.410959 0.806818
307 FAS 0.410959 0.806818
308 ETB 0.410448 0.831461
309 F2N 0.410256 0.774194
310 NMX 0.408451 0.78125
311 TXP 0.407692 0.823529
312 HAX 0.407143 0.824176
313 A U 0.40625 0.8
314 APU 0.40625 0.8
315 COS 0.405797 0.824176
316 30N 0.405797 0.773196
317 J7V 0.405797 0.811111
318 CAO 0.405797 0.815217
319 7DD 0.40566 0.82716
320 A7D 0.40566 0.73494
321 A3S 0.40566 0.722892
322 SCD 0.405594 0.863636
323 AMZ 0.40404 0.792683
324 C2R 0.40404 0.804878
325 RFL 0.403974 0.78022
326 FAD CNX 0.403846 0.802083
327 GGZ 0.403509 0.722222
328 KB1 0.403361 0.704545
329 N01 0.402985 0.851852
330 SCO 0.402878 0.863636
331 BCO 0.402778 0.844444
332 7D7 0.402174 0.682927
333 PGS 0.401869 0.75
334 A6D 0.401709 0.67033
335 PO4 PO4 A A A A PO4 0.401709 0.802469
336 V1N 0.401639 0.8625
337 CA6 0.401408 0.785714
338 SOP 0.401408 0.844444
339 MCD 0.401408 0.886364
340 6C6 0.4 0.853659
341 FAM 0.4 0.824176
342 71V 0.4 0.770115
343 SO8 0.4 0.768293
344 ACO 0.4 0.855556
345 62F 0.4 0.795455
346 FCX 0.4 0.835165
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: 71
This union binding pocket(no: 1) in the query (biounit: 3kxw.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2BMB PMM 1.2844
2 5KOD AMP 1.35593
3 1XF1 CIT 1.86441
4 4B2D SER 2.0073
5 6GW4 CHO 2.28013
6 5U97 PIT 2.47148
7 4DFU QUE 2.79503
8 5Z21 OXM 3.22034
9 1XXR MAN 3.72671
10 5FPE 3TR 3.87597
11 3R75 PYR 3.89831
12 3FSY SCA 3.91566
13 3H4L ANP 4.08719
14 2J5V RGP 4.35967
15 4B2G V1N 4.40678
16 1FDJ 13P 4.40771
17 4B5W PYR 5.07812
18 4DG8 AMP 5.42373
19 5YRL GLC GLC 5.6338
20 6E1Q CFA 5.76271
21 5MST FUM 5.9322
22 5MST AMP 5.9322
23 2ARC ARA 6.09756
24 1RYO OXL 6.11621
25 1Y4Z PCI 6.22222
26 4EPM AMP 6.71256
27 3C5E ATP 6.84211
28 5A9A UTP 6.99588
29 2Y4O DLL 8.80361
30 3CW9 AMP 10.1695
31 3CW9 01A 10.1695
32 5DQY BEZ 10.4762
33 3C8E GSH 10.7639
34 5OWC AYZ 11.4754
35 1PG4 COA 12.0339
36 1PG4 PRX 12.0339
37 1V25 ANP 12.3845
38 5MSD BEZ 14.5763
39 5MSD AMP 14.5763
40 1RY2 AMP 16.9492
41 2V7B BEZ 17.3913
42 3NYQ AMP 17.4257
43 3NYQ MCA 17.4257
44 1MDB AMP DBH 20.7792
45 5N81 8Q2 22.0141
46 1WZ1 DNS 25.2033
47 2D1S SLU 30.292
48 3IES M24 31.9419
49 4D57 ARG AMP 32.1117
50 4FUT ATP 33.3996
51 3O84 HTJ 33.6397
52 5X8G S0N 34.433
53 1AMU AMP 35.3464
54 5N9X 8QN 35.3497
55 5N9X ATP 35.3497
56 5N9X THR 35.3497
57 4R0M FA5 35.4237
58 5C5H 4YB 35.9823
59 5WM2 AMP 35.9929
60 5WM2 SAL 35.9929
61 5OE4 3UK 36.3636
62 3E7W AMP 37.3777
63 4GXQ ATP 38.1423
64 3DHV DAL AMP 39.2578
65 5IE3 OXD 40.2724
66 5IE3 AMP 40.2724
67 4RLQ 3SK 41.0405
68 5BSR AMP 43.5424
69 5BSR COA 43.5424
70 5EY9 5SV 47.6271
71 5HM3 649 48.1356
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