Receptor
PDB id Resolution Class Description Source Keywords
6ULY 2.3 Å NON-ENZYME: OTHER ADENYLATION DOMAIN OF A KETO ACID-SELECTING NRPS MODULE BOUN ACYL ADENYLATE SPACE GROUP P212121 BACILLUS STRATOSPHERICUS LAMA 585 NRPS NONRIBOSOMAL PEPTIDE SYNTHETASE NON-RIBOSOMAL PEPTIDESYNTHETASE ADENYLATION ADENYLATION DOMAIN DEPSIPEPTIDE CEREULIDE VALINOMYCIN NATURAL PRODUCT ADENYLATE KETO ACKETOACID BIOSYNTHETIC PROTEIN
Ref.: STRUCTURAL BASIS OF KETO ACID UTILIZATION IN NONRIB DEPSIPEPTIDE SYNTHESIS. NAT.CHEM.BIOL. V. 16 493 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:701;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 B:707;
A:707;
B:708;
A:704;
A:712;
B:709;
B:710;
B:705;
A:713;
B:703;
A:710;
A:706;
A:711;
A:714;
B:706;
A:705;
B:704;
A:709;
A:702;
A:703;
A:708;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
QA7 A:701;
B:702;
 Valid;
Valid;
 none;
none;
 submit data
459.348 C16 H22 N5 O9 P CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ULY 2.3 Å NON-ENZYME: OTHER ADENYLATION DOMAIN OF A KETO ACID-SELECTING NRPS MODULE BOUN ACYL ADENYLATE SPACE GROUP P212121 BACILLUS STRATOSPHERICUS LAMA 585 NRPS NONRIBOSOMAL PEPTIDE SYNTHETASE NON-RIBOSOMAL PEPTIDESYNTHETASE ADENYLATION ADENYLATION DOMAIN DEPSIPEPTIDE CEREULIDE VALINOMYCIN NATURAL PRODUCT ADENYLATE KETO ACKETOACID BIOSYNTHETIC PROTEIN
Ref.: STRUCTURAL BASIS OF KETO ACID UTILIZATION IN NONRIB DEPSIPEPTIDE SYNTHESIS. NAT.CHEM.BIOL. V. 16 493 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6ULY - QA7 C16 H22 N5 O9 P CC(C)CC(=O....
2 6ULX - QA7 C16 H22 N5 O9 P CC(C)CC(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6ULY - QA7 C16 H22 N5 O9 P CC(C)CC(=O....
2 6ULX - QA7 C16 H22 N5 O9 P CC(C)CC(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6ULY - QA7 C16 H22 N5 O9 P CC(C)CC(=O....
2 6ULX - QA7 C16 H22 N5 O9 P CC(C)CC(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: QA7; Similar ligands found: 422
No: Ligand ECFP6 Tc MDL keys Tc
1 QA7 1 1
2 5AL 0.764706 0.959459
3 CA0 0.756098 0.921053
4 8LQ 0.75 0.96
5 8LH 0.747126 0.96
6 KG4 0.746988 0.921053
7 8LE 0.724138 0.973333
8 8QN 0.722222 0.959459
9 TXA 0.72043 0.934211
10 A2D 0.716049 0.894737
11 SRP 0.707865 0.909091
12 OOB 0.703297 0.933333
13 NB8 0.702128 0.875
14 BA3 0.698795 0.894737
15 PRX 0.697674 0.896104
16 4AD 0.695652 0.897436
17 PAJ 0.695652 0.961039
18 AMO 0.695652 0.909091
19 M33 0.694118 0.907895
20 ADP 0.690476 0.894737
21 B4P 0.690476 0.894737
22 AP5 0.690476 0.894737
23 DLL 0.688172 0.933333
24 1ZZ 0.684211 0.888889
25 AN2 0.682353 0.883117
26 AT4 0.682353 0.860759
27 A 0.679012 0.893333
28 AMP 0.679012 0.893333
29 APR 0.678161 0.92
30 AR6 0.678161 0.92
31 45A 0.674699 0.894737
32 ABM 0.674699 0.894737
33 ADX 0.674419 0.809524
34 WAQ 0.673684 0.886076
35 00A 0.670213 0.886076
36 ATP 0.666667 0.894737
37 HEJ 0.666667 0.894737
38 50T 0.666667 0.858974
39 PTJ 0.666667 0.973684
40 ME8 0.666667 0.888889
41 ACP 0.666667 0.871795
42 AQP 0.659091 0.894737
43 5FA 0.659091 0.894737
44 LAD 0.65625 0.864198
45 ANP 0.655556 0.871795
46 AHX 0.652632 0.851852
47 AD9 0.651685 0.871795
48 AGS 0.651685 0.85
49 AMP MG 0.650602 0.88
50 9ZA 0.648936 0.935065
51 9ZD 0.648936 0.935065
52 V2G 0.648352 0.875
53 FA5 0.646465 0.909091
54 B5M 0.646465 0.922078
55 3UK 0.645833 0.921053
56 A12 0.639535 0.860759
57 AP2 0.639535 0.860759
58 B5V 0.639175 0.909091
59 PR8 0.639175 0.853659
60 DAL AMP 0.638298 0.933333
61 ACQ 0.637363 0.871795
62 AU1 0.636364 0.871795
63 5SV 0.631579 0.851852
64 SRA 0.630952 0.848101
65 B5Y 0.63 0.922078
66 OAD 0.628866 0.946667
67 ATF 0.623656 0.860759
68 9SN 0.62 0.875
69 GAP 0.619565 0.896104
70 YLP 0.619048 0.845238
71 48N 0.619048 0.898734
72 4UV 0.617647 0.897436
73 6YZ 0.617021 0.871795
74 YLC 0.616822 0.865854
75 3OD 0.616162 0.946667
76 ADV 0.615385 0.884615
77 RBY 0.615385 0.884615
78 OZV 0.614583 0.894737
79 9X8 0.612245 0.897436
80 HQG 0.610526 0.907895
81 XAH 0.607843 0.821429
82 SON 0.606742 0.909091
83 ADP MG 0.606742 0.893333
84 ADP BEF 0.606742 0.893333
85 4UU 0.605769 0.897436
86 APC 0.604396 0.860759
87 A22 0.604167 0.883117
88 T99 0.602151 0.860759
89 TAT 0.602151 0.860759
90 JNT 0.602041 0.871795
91 YLB 0.601852 0.86747
92 FYA 0.6 0.858974
93 4UW 0.598131 0.8875
94 25A 0.597938 0.894737
95 AYB 0.594595 0.857143
96 LAQ 0.59434 0.843373
97 MYR AMP 0.594059 0.865854
98 TYM 0.592593 0.909091
99 A1R 0.591837 0.839506
100 A3R 0.591837 0.839506
101 ADQ 0.591837 0.896104
102 IOT 0.590909 0.813953
103 A5A 0.589474 0.811765
104 TSB 0.587629 0.802326
105 DQV 0.584906 0.907895
106 ATP MG 0.580645 0.893333
107 APC MG 0.580645 0.87013
108 ADP PO3 0.580645 0.893333
109 OMR 0.577982 0.878049
110 54H 0.57732 0.835294
111 VMS 0.57732 0.835294
112 LSS 0.575758 0.827586
113 GA7 0.575472 0.884615
114 BEF ADP 0.574468 0.87013
115 ANP MG 0.572917 0.883117
116 MAP 0.571429 0.85
117 YLA 0.571429 0.823529
118 BIS 0.568627 0.839506
119 KMQ 0.567308 0.909091
120 TXE 0.563636 0.8625
121 LMS 0.563218 0.788235
122 25L 0.563107 0.883117
123 52H 0.561224 0.825581
124 5AS 0.56044 0.764045
125 L3W 0.558559 0.884615
126 AP0 0.558559 0.851852
127 G5A 0.557895 0.764045
128 VO4 ADP 0.556701 0.871795
129 ALF ADP 0.556701 0.82716
130 GTA 0.555556 0.843373
131 53H 0.555556 0.825581
132 NAX 0.554545 0.831325
133 DND 0.554545 0.909091
134 TXD 0.554545 0.8625
135 NAI 0.554545 0.8625
136 CNA 0.552632 0.884615
137 BT5 0.551724 0.813953
138 G3A 0.551402 0.851852
139 SSA 0.55102 0.764045
140 LEU LMS 0.54902 0.816092
141 F2R 0.547826 0.823529
142 7MD 0.546296 0.843373
143 AFH 0.546296 0.841463
144 ARG AMP 0.546296 0.811765
145 G5P 0.546296 0.851852
146 YLY 0.546219 0.857143
147 DSZ 0.544554 0.784091
148 NSS 0.544554 0.764045
149 COD 0.543103 0.858824
150 6V0 0.540541 0.851852
151 5CA 0.54 0.764045
152 NVA LMS 0.539216 0.777778
153 AOC 0.533333 0.779221
154 N0B 0.532787 0.823529
155 7MC 0.530973 0.845238
156 ADN 0.530864 0.776316
157 XYA 0.530864 0.776316
158 RAB 0.530864 0.776316
159 5CD 0.53012 0.763158
160 NAD 0.529915 0.907895
161 NAE 0.528926 0.922078
162 TAD 0.527273 0.841463
163 8X1 0.524752 0.73913
164 NAQ 0.52459 0.898734
165 JB6 0.52381 0.839506
166 8PZ 0.523364 0.764045
167 3DH 0.522727 0.75641
168 80F 0.521008 0.823529
169 A3D 0.521008 0.921053
170 ADP BMA 0.519231 0.871795
171 5N5 0.518072 0.753247
172 LPA AMP 0.517857 0.821429
173 T5A 0.517241 0.823529
174 D4F 0.516393 0.843373
175 A3P 0.516129 0.893333
176 PAP 0.515464 0.881579
177 P5A 0.514286 0.731183
178 GSU 0.514286 0.784091
179 KAA 0.514286 0.73913
180 AMP DBH 0.513761 0.848101
181 UP5 0.513274 0.873418
182 A4D 0.511905 0.753247
183 EP4 0.511628 0.805195
184 7D5 0.511364 0.810127
185 9K8 0.509434 0.73913
186 ATP A 0.509259 0.881579
187 ATP A A A 0.509259 0.881579
188 AHZ 0.508929 0.843373
189 M24 0.508197 0.853659
190 DTA 0.505747 0.746835
191 M2T 0.505747 0.78481
192 6RE 0.505495 0.702381
193 6MZ 0.505376 0.881579
194 7D3 0.505376 0.8125
195 2A5 0.505155 0.825
196 6IA 0.50505 0.864198
197 YSA 0.504587 0.764045
198 4TC 0.504348 0.851852
199 NAD TDB 0.504348 0.894737
200 NAD IBO 0.504348 0.894737
201 UPA 0.504348 0.8625
202 ADJ 0.504274 0.811765
203 BTX 0.504202 0.802326
204 3AM 0.5 0.855263
205 A4P 0.5 0.784091
206 7D4 0.5 0.8125
207 A2R 0.5 0.907895
208 FB0 0.5 0.808989
209 PPS 0.5 0.788235
210 MTA 0.5 0.779221
211 ATR 0.5 0.868421
212 ZID 0.496 0.896104
213 ALF ADP 3PG 0.495652 0.841463
214 AF3 ADP 3PG 0.495652 0.841463
215 SXZ 0.495327 0.802469
216 H1Q 0.494845 0.857143
217 5X8 0.494845 0.769231
218 A3T 0.494845 0.802632
219 J7C 0.494624 0.710843
220 139 0.491525 0.831325
221 S7M 0.490196 0.717647
222 EAD 0.488189 0.853659
223 DZD 0.487603 0.841463
224 J4G 0.485981 0.897436
225 6AD 0.485149 0.841463
226 SA8 0.484848 0.756098
227 ITT 0.484536 0.844156
228 A2P 0.484211 0.88
229 WSA 0.482759 0.772727
230 2SA 0.480392 0.884615
231 SFG 0.479592 0.75641
232 AMP NAD 0.479339 0.907895
233 A3N 0.478723 0.725
234 FNK 0.478261 0.829545
235 AR6 AR6 0.477876 0.894737
236 B1U 0.477477 0.723404
237 NWW 0.476744 0.72
238 SMM 0.475728 0.752941
239 SAM 0.475248 0.738095
240 A3S 0.474227 0.769231
241 S4M 0.473684 0.674157
242 GJV 0.473684 0.694118
243 P1H 0.473282 0.855422
244 NDE 0.473282 0.884615
245 NO7 0.471154 0.8375
246 EEM 0.470588 0.738095
247 649 0.470085 0.731183
248 MHZ 0.469388 0.704545
249 MAO 0.46875 0.764706
250 A3G 0.468085 0.759494
251 NEC 0.468085 0.730769
252 NAJ PZO 0.467742 0.829268
253 ARU 0.46729 0.819277
254 NDC 0.466165 0.851852
255 8Q2 0.466102 0.73913
256 HFD 0.465347 0.85
257 SAH 0.465347 0.75
258 SAI 0.465347 0.740741
259 JSQ 0.465347 0.85
260 O02 0.465347 0.829268
261 2VA 0.464646 0.828947
262 CUU 0.464646 0.87013
263 NAJ PYZ 0.464567 0.790698
264 IMO 0.463158 0.855263
265 NA7 0.462963 0.860759
266 ZAS 0.462366 0.728395
267 4YB 0.46087 0.766667
268 V3L 0.460784 0.92
269 3AT 0.460784 0.87013
270 0UM 0.457944 0.746988
271 NWQ 0.456522 0.723684
272 2AM 0.456522 0.844156
273 NVA 2AD 0.455446 0.765432
274 A5D 0.455446 0.746835
275 0WD 0.455285 0.851852
276 DSH 0.452632 0.690476
277 5AD 0.452381 0.72973
278 SO8 0.45098 0.818182
279 6C6 0.45098 0.814815
280 DAT 0.45 0.8125
281 K15 0.449541 0.729412
282 AVV 0.448598 0.829268
283 QXP 0.448598 0.730337
284 FDA 0.448529 0.816092
285 NJP 0.447154 0.873418
286 DTP 0.446602 0.8125
287 R2V 0.445455 0.730337
288 6FA 0.445255 0.845238
289 A7D 0.444444 0.7375
290 4TA 0.443548 0.811765
291 7C5 0.443478 0.8
292 AAT 0.442308 0.674419
293 OVE 0.442105 0.8125
294 IVC 0.441176 0.83908
295 ETB 0.440945 0.858824
296 DCA 0.440945 0.848837
297 KOY 0.440678 0.807692
298 62X 0.440367 0.752941
299 SFD 0.438849 0.739583
300 FAD 0.438849 0.855422
301 FAS 0.438849 0.855422
302 38V 0.438462 0.821429
303 AV2 0.438095 0.822785
304 N5O 0.4375 0.725
305 VRT 0.436893 0.775
306 QXG 0.436364 0.722222
307 GEK 0.435185 0.743902
308 AMX 0.435115 0.858824
309 COA 0.434109 0.848837
310 0T1 0.434109 0.848837
311 V47 0.433962 0.789474
312 3NZ 0.432432 0.765432
313 CMX 0.431818 0.870588
314 Y3J 0.431818 0.688312
315 NDP 0.430894 0.851852
316 NPW 0.430894 0.821429
317 A1S 0.430657 0.829545
318 7D7 0.430233 0.705128
319 AMZ 0.430108 0.844156
320 C2R 0.430108 0.857143
321 K3K 0.429825 0.740741
322 MCD 0.42963 0.850575
323 N5A 0.428571 0.7
324 TXP 0.427419 0.851852
325 F2N 0.426667 0.797753
326 62F 0.426573 0.843373
327 KYE 0.426087 0.701149
328 LQJ 0.426087 0.87013
329 KY2 0.425926 0.678161
330 GGZ 0.425926 0.764706
331 D3Y 0.425926 0.75
332 PGS 0.425743 0.795181
333 HAX 0.425373 0.829545
334 COS 0.424242 0.829545
335 CAO 0.424242 0.820225
336 71V 0.424242 0.817073
337 30N 0.424242 0.776596
338 ODP 0.424 0.841463
339 KH3 0.423729 0.72093
340 KXW 0.423729 0.714286
341 FAY 0.423611 0.843373
342 PO4 PO4 A A A A PO4 0.423423 0.855263
343 CAJ 0.423358 0.850575
344 P5F 0.422819 0.827586
345 DA 0.42268 0.810127
346 D5M 0.42268 0.810127
347 K3E 0.422414 0.731707
348 6K6 0.422018 0.857143
349 SCO 0.421053 0.870588
350 RFL 0.42069 0.847059
351 3HC 0.42029 0.83908
352 KGP 0.419118 0.752577
353 YZS 0.419118 0.752577
354 NX8 0.419048 0.682353
355 9JJ 0.418919 0.821429
356 FAI 0.418367 0.844156
357 KYB 0.418182 0.678161
358 ACO 0.41791 0.820225
359 FAM 0.41791 0.829545
360 FCX 0.41791 0.840909
361 MCA 0.417266 0.840909
362 NAP 0.416667 0.896104
363 CO6 0.416058 0.829545
364 NZQ 0.416 0.841463
365 7DD 0.415842 0.881579
366 Z5A 0.413534 0.784091
367 HY8 0.413223 0.717647
368 SCD 0.413043 0.870588
369 2MC 0.413043 0.793478
370 NAD BBN 0.412587 0.802326
371 KB1 0.412281 0.705882
372 FYN 0.411765 0.848837
373 3KK 0.411765 0.829545
374 KGA 0.411348 0.787234
375 IRC 0.411348 0.83908
376 SLU 0.410853 0.755556
377 A6D 0.410714 0.689655
378 NA0 0.410448 0.909091
379 V1N 0.410256 0.894737
380 NHD 0.409449 0.883117
381 XNP 0.409449 0.809524
382 COK 0.408759 0.829545
383 SOP 0.408759 0.829545
384 OXK 0.408759 0.850575
385 CA6 0.408759 0.752577
386 HZ2 0.408333 0.717647
387 SO5 0.407143 0.762887
388 LCV 0.407143 0.762887
389 K2K 0.40708 0.682353
390 NAD CJ3 0.406897 0.775281
391 NIA 0.40625 0.761905
392 1VU 0.405797 0.820225
393 NMX 0.405797 0.784946
394 CMC 0.405797 0.850575
395 CNV FAD 0.405405 0.777778
396 RGT 0.405172 0.884615
397 OZP 0.404959 0.73494
398 U4Y 0.404959 0.743902
399 YXS 0.404255 0.752577
400 2CP 0.404255 0.840909
401 YXR 0.404255 0.752577
402 AAM 0.40404 0.893333
403 7DT 0.403846 0.881579
404 K2R 0.403509 0.858974
405 APU 0.403226 0.85
406 1DG 0.402985 0.851852
407 DG1 0.402985 0.851852
408 K2H 0.401786 0.740741
409 N6P 0.401786 0.842105
410 K2W 0.401709 0.686047
411 EU9 0.401639 0.692308
412 HGG 0.401408 0.850575
413 BCO 0.4 0.829545
414 FAJ 0.4 0.835294
415 1HE 0.4 0.811111
416 CO8 0.4 0.811111
417 PLP AAD 0.4 0.758242
418 N01 0.4 0.907895
419 MLC 0.4 0.850575
420 KGJ 0.4 0.776596
421 7L1 0.4 0.820225
422 KY5 0.4 0.690476
Similar Ligands (3D)
Ligand no: 1; Ligand: QA7; 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 : 6ULY; Ligand: QA7; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 6uly.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5MST AMP 3.81944
2 6IJB AMP 40.2597
3 6IJB A8C 40.2597
Pocket No.: 2; Query (leader) PDB : 6ULY; Ligand: QA7; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 6uly.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5MST AMP 3.81944
2 6IJB AMP 40.2597
3 6IJB A8C 40.2597
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