Receptor
PDB id Resolution Class Description Source Keywords
3WDK 2.3 Å EC: 6.3.2.36 CRYSTAL STRUCTURE OF 4-PHOSPHOPANTOATE-BETA-ALANINE LIGASE C WITH REACTION INTERMEDIATE THERMOCOCCUS KODAKARENSIS LIGASE
Ref.: CRYSTAL STRUCTURE OF PHOSPHOPANTOTHENATE SYNTHETASE THERMOCOCCUS KODAKARENSIS PROTEINS V. 82 1924 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLC A:302;
C:302;
D:302;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
189.1 C6 H5 O7 C(C(=...
PTJ A:301;
C:301;
D:301;
B:901;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
557.343 C16 H25 N5 O13 P2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WDM 2 Å EC: 6.3.2.36 CRYSTAL STRUCTURE OF 4-PHOSPHOPANTOATE-BETA-ALANINE LIGASE F THERMOCOCCUS KODAKARENSIS THERMOCOCCUS KODAKARENSIS LIGASE
Ref.: CRYSTAL STRUCTURE OF PHOSPHOPANTOTHENATE SYNTHETASE THERMOCOCCUS KODAKARENSIS PROTEINS V. 82 1924 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WDM - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 3WDK - PTJ C16 H25 N5 O13 P2 CC(C)(COP(....
3 4MB2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3WDL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WDM - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 3WDK - PTJ C16 H25 N5 O13 P2 CC(C)(COP(....
3 4MB2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3WDL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3WDM - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 3WDK - PTJ C16 H25 N5 O13 P2 CC(C)(COP(....
3 4MB2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3WDL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PTJ; Similar ligands found: 440
No: Ligand ECFP6 Tc MDL keys Tc
1 PTJ 1 1
2 PAJ 0.840909 0.961538
3 5AL 0.752809 0.934211
4 8LH 0.736264 0.935065
5 8QN 0.731183 0.934211
6 SRP 0.717391 0.886076
7 4AD 0.705263 0.875
8 CA0 0.704545 0.897436
9 8LQ 0.702128 0.935065
10 KG4 0.696629 0.897436
11 8LE 0.695652 0.973684
12 AMO 0.6875 0.886076
13 ME8 0.676768 0.86747
14 A 0.670588 0.894737
15 AMP 0.670588 0.894737
16 A2D 0.666667 0.871795
17 QA7 0.666667 0.973684
18 LAD 0.666667 0.843373
19 ADP 0.662921 0.896104
20 TXA 0.66 0.910256
21 NB8 0.66 0.853659
22 BA3 0.651685 0.871795
23 M33 0.648352 0.884615
24 B4P 0.644444 0.871795
25 AP5 0.644444 0.871795
26 HEJ 0.641304 0.896104
27 ATP 0.641304 0.896104
28 FA5 0.640777 0.886076
29 AN2 0.637363 0.884615
30 AT4 0.637363 0.8625
31 5FA 0.634409 0.896104
32 PRX 0.634409 0.873418
33 AQP 0.634409 0.896104
34 ADX 0.630435 0.790698
35 DLL 0.63 0.909091
36 ABM 0.629214 0.871795
37 45A 0.629214 0.871795
38 OOB 0.626263 0.909091
39 ACP 0.623656 0.873418
40 50T 0.623656 0.860759
41 APR 0.617021 0.896104
42 AR6 0.617021 0.896104
43 DAL AMP 0.616162 0.909091
44 YLP 0.614679 0.825581
45 ACQ 0.614583 0.873418
46 00A 0.613861 0.864198
47 1ZZ 0.61165 0.86747
48 AGS 0.610526 0.851852
49 AD9 0.610526 0.873418
50 25A 0.61 0.896104
51 3UK 0.607843 0.897436
52 AMP MG 0.606742 0.857143
53 TYM 0.603604 0.886076
54 ATF 0.602041 0.8625
55 B5V 0.601942 0.886076
56 WAQ 0.601942 0.864198
57 PR8 0.601942 0.833333
58 YLC 0.598214 0.845238
59 YLB 0.598214 0.847059
60 AHX 0.598039 0.831325
61 GAP 0.597938 0.873418
62 ANP 0.597938 0.873418
63 A12 0.597826 0.8625
64 AP2 0.597826 0.8625
65 6YZ 0.59596 0.873418
66 COD 0.594828 0.860465
67 B5Y 0.59434 0.898734
68 B5M 0.59434 0.898734
69 9ZD 0.594059 0.935897
70 9ZA 0.594059 0.935897
71 OAD 0.592233 0.922078
72 HQG 0.59 0.909091
73 SRA 0.588889 0.85
74 9SN 0.584906 0.853659
75 A22 0.584158 0.884615
76 APC 0.583333 0.8625
77 YLA 0.582609 0.804598
78 JNT 0.582524 0.85
79 TAT 0.581633 0.8625
80 T99 0.581633 0.8625
81 3OD 0.580952 0.922078
82 AU1 0.578947 0.873418
83 5SV 0.578431 0.831325
84 AYB 0.577586 0.837209
85 9X8 0.576923 0.875
86 V2G 0.575758 0.876543
87 ADQ 0.572816 0.873418
88 A1R 0.572816 0.819277
89 4UV 0.568807 0.875
90 SON 0.568421 0.910256
91 ADP MG 0.568421 0.87013
92 ADP BEF 0.568421 0.87013
93 4UW 0.566372 0.865854
94 BIS 0.566038 0.841463
95 OZV 0.563107 0.871795
96 LAQ 0.5625 0.823529
97 ADV 0.561224 0.8625
98 RBY 0.561224 0.8625
99 25L 0.560748 0.884615
100 XAH 0.559633 0.802326
101 ARG AMP 0.558559 0.813953
102 4UU 0.558559 0.875
103 A3R 0.557692 0.819277
104 48N 0.557522 0.876543
105 YLY 0.557377 0.837209
106 FYA 0.551402 0.8375
107 IOT 0.547009 0.816092
108 MYR AMP 0.546296 0.845238
109 ADP PO3 0.545455 0.87013
110 APC MG 0.545455 0.848101
111 ATP MG 0.545455 0.87013
112 GA7 0.544643 0.8625
113 52H 0.543689 0.827586
114 BEF ADP 0.54 0.848101
115 KMQ 0.536364 0.886076
116 OMR 0.534483 0.857143
117 N0B 0.531746 0.804598
118 AFH 0.530973 0.821429
119 AP0 0.529915 0.831325
120 LMS 0.526882 0.770115
121 DQV 0.526316 0.884615
122 TXD 0.525862 0.841463
123 6V0 0.525862 0.831325
124 NAI 0.525862 0.841463
125 VO4 ADP 0.524272 0.873418
126 ANP MG 0.524272 0.860759
127 ALF ADP 0.524272 0.807229
128 MAP 0.52381 0.851852
129 TSB 0.52381 0.784091
130 53H 0.52381 0.827586
131 G3A 0.522124 0.853659
132 TXE 0.521368 0.841463
133 F2R 0.520661 0.825581
134 80F 0.520325 0.804598
135 ADP BMA 0.518519 0.85
136 G5P 0.517544 0.853659
137 AOC 0.515789 0.759494
138 GTA 0.513043 0.845238
139 NAX 0.512821 0.811765
140 DND 0.512821 0.886076
141 BT5 0.512195 0.816092
142 ADN 0.511628 0.75641
143 XYA 0.511628 0.75641
144 RAB 0.511628 0.75641
145 5AS 0.510204 0.747253
146 A5A 0.509615 0.793103
147 JB6 0.509091 0.819277
148 ALF ADP 3PG 0.508475 0.821429
149 LEU LMS 0.504587 0.797753
150 LPA AMP 0.504274 0.802326
151 L3W 0.504202 0.8625
152 D4F 0.503937 0.823529
153 AMP DBH 0.5 0.82716
154 VMS 0.5 0.816092
155 54H 0.5 0.816092
156 TAD 0.5 0.821429
157 CNA 0.5 0.8625
158 A3P 0.5 0.894737
159 5N5 0.5 0.734177
160 M24 0.496063 0.833333
161 A3D 0.496 0.897436
162 AF3 ADP 3PG 0.495798 0.821429
163 G5A 0.495146 0.747253
164 5X8 0.49505 0.75
165 7D5 0.494624 0.8125
166 5CD 0.494382 0.74359
167 T5A 0.491803 0.804598
168 ADJ 0.491803 0.793103
169 UPA 0.491667 0.841463
170 7MD 0.491379 0.823529
171 SSA 0.490566 0.747253
172 2A5 0.490196 0.82716
173 DCA 0.488189 0.872093
174 ETB 0.488189 0.882353
175 UP5 0.487395 0.851852
176 LSS 0.486239 0.808989
177 NSS 0.486239 0.747253
178 ATR 0.485437 0.87013
179 PAP 0.485437 0.883117
180 A2P 0.484848 0.881579
181 AHZ 0.483051 0.823529
182 NVA LMS 0.481818 0.76087
183 5CA 0.481481 0.747253
184 COA 0.48062 0.872093
185 0T1 0.48062 0.872093
186 NAD 0.48 0.884615
187 139 0.479675 0.811765
188 4TC 0.479339 0.831325
189 7MC 0.479339 0.825581
190 EP4 0.478261 0.78481
191 A4D 0.477778 0.734177
192 EAD 0.477273 0.833333
193 NAQ 0.476923 0.876543
194 V3L 0.47619 0.921053
195 A4P 0.47541 0.786517
196 7D3 0.474747 0.814815
197 6MZ 0.474747 0.883117
198 6RE 0.474227 0.705882
199 NDE 0.474074 0.886076
200 3DH 0.473684 0.7375
201 FAM 0.473684 0.852273
202 FCX 0.473684 0.863636
203 DTA 0.473118 0.728395
204 M2T 0.473118 0.765432
205 DSZ 0.472727 0.766667
206 A2R 0.472222 0.909091
207 PPS 0.471698 0.790698
208 EEM 0.471698 0.72093
209 6AD 0.471698 0.843373
210 SA8 0.471154 0.738095
211 ITT 0.470588 0.846154
212 7D4 0.470588 0.814815
213 COS 0.469697 0.852273
214 CAO 0.469697 0.842697
215 AMX 0.469697 0.882353
216 30N 0.469697 0.797872
217 ATP A 0.469565 0.858974
218 ATP A A A 0.469565 0.858974
219 NAE 0.469231 0.898734
220 9K8 0.469027 0.723404
221 3AM 0.46875 0.857143
222 ARU 0.468468 0.821429
223 BTX 0.468254 0.804598
224 MTA 0.468085 0.759494
225 8X1 0.46789 0.723404
226 2SA 0.46729 0.886076
227 SCO 0.466165 0.894118
228 CMX 0.466165 0.894118
229 AR6 AR6 0.466102 0.871795
230 SFG 0.466019 0.7375
231 H1Q 0.466019 0.835443
232 IMO 0.464646 0.857143
233 P1H 0.463235 0.835294
234 MCD 0.463235 0.873563
235 SMM 0.462963 0.735632
236 ACO 0.462687 0.842697
237 GSU 0.460177 0.766667
238 KAA 0.460177 0.723404
239 P5A 0.460177 0.715789
240 J4G 0.460177 0.898734
241 HAX 0.459259 0.852273
242 AMP NAD 0.456693 0.884615
243 FB0 0.456522 0.811111
244 2MC 0.456522 0.815217
245 FYN 0.455882 0.872093
246 3KK 0.455882 0.852273
247 NAD TDB 0.455285 0.871795
248 NAD IBO 0.455285 0.871795
249 7L1 0.455224 0.842697
250 A3G 0.454545 0.740741
251 DZD 0.453125 0.821429
252 YSA 0.452991 0.747253
253 HFD 0.45283 0.851852
254 SAI 0.45283 0.722892
255 JSQ 0.45283 0.851852
256 SAH 0.45283 0.731707
257 SOP 0.452555 0.852273
258 KGP 0.452555 0.773196
259 OXK 0.452555 0.873563
260 YZS 0.452555 0.773196
261 COK 0.452555 0.852273
262 CA6 0.452555 0.773196
263 A3T 0.451923 0.782051
264 CUU 0.451923 0.871795
265 ZID 0.451128 0.873418
266 A3N 0.45 0.707317
267 COO 0.45 0.852273
268 SO5 0.45 0.783505
269 MCA 0.45 0.863636
270 LCV 0.45 0.783505
271 J7C 0.45 0.714286
272 S7M 0.449541 0.701149
273 CO6 0.449275 0.852273
274 NMX 0.449275 0.806452
275 CMC 0.449275 0.873563
276 1VU 0.449275 0.842697
277 SAM 0.448598 0.72093
278 3AT 0.448598 0.871795
279 6IA 0.448598 0.865854
280 FNK 0.448276 0.831461
281 2CP 0.446809 0.863636
282 NAJ PZO 0.446154 0.809524
283 SCD 0.446043 0.894118
284 CAJ 0.446043 0.873563
285 NWW 0.445652 0.701299
286 S4M 0.445545 0.659341
287 GJV 0.445545 0.697674
288 8PZ 0.444444 0.747253
289 1GZ 0.443662 0.842697
290 KGA 0.443662 0.808511
291 COA FLC 0.443609 0.83908
292 2AM 0.443299 0.846154
293 IVC 0.442857 0.862069
294 3HC 0.442857 0.862069
295 MLC 0.442857 0.873563
296 BCO 0.442857 0.852273
297 A1S 0.442857 0.852273
298 KGJ 0.442857 0.797872
299 1HE 0.442857 0.833333
300 MAO 0.441176 0.747126
301 DSH 0.44 0.674419
302 CAA 0.439716 0.862069
303 FDA 0.439716 0.818182
304 YE1 0.439716 0.862069
305 CO7 0.439716 0.852273
306 NA7 0.438596 0.8625
307 GRA 0.4375 0.873563
308 HXC 0.4375 0.833333
309 NJP 0.4375 0.875
310 GEK 0.4375 0.72619
311 YXR 0.43662 0.773196
312 MC4 0.43662 0.806452
313 YXS 0.43662 0.773196
314 SCA 0.43662 0.873563
315 NDC 0.435714 0.831325
316 WSA 0.435484 0.755556
317 ZAS 0.434343 0.710843
318 0WD 0.434109 0.853659
319 0UM 0.433628 0.729412
320 COW 0.433566 0.842697
321 3CP 0.433566 0.873563
322 COF 0.433566 0.833333
323 HGG 0.433566 0.873563
324 CA8 0.433566 0.773196
325 IRC 0.433566 0.862069
326 2KQ 0.433566 0.853933
327 KFV 0.433566 0.78125
328 BYC 0.433566 0.852273
329 AMZ 0.43299 0.846154
330 C2R 0.43299 0.858974
331 NAJ PYZ 0.432836 0.772727
332 A3S 0.432692 0.75
333 A7D 0.432692 0.719512
334 NO7 0.432432 0.839506
335 K3K 0.432203 0.722892
336 1CZ 0.431507 0.863636
337 CO8 0.431507 0.833333
338 N9V 0.431507 0.863636
339 BCA 0.430556 0.842697
340 4CA 0.430556 0.842697
341 FAQ 0.430556 0.852273
342 OVE 0.43 0.814815
343 A5D 0.429907 0.728395
344 62X 0.429825 0.735632
345 38V 0.42963 0.823529
346 MFK 0.428571 0.833333
347 DCC 0.428571 0.833333
348 MYA 0.428571 0.833333
349 PGS 0.428571 0.797619
350 ST9 0.428571 0.833333
351 B1U 0.428571 0.708333
352 5F9 0.428571 0.833333
353 UCC 0.428571 0.833333
354 AV2 0.427273 0.825
355 71V 0.427184 0.819277
356 6FA 0.426573 0.825581
357 ODP 0.426357 0.843373
358 K15 0.426087 0.712644
359 O02 0.425926 0.831325
360 6C6 0.425926 0.817073
361 NEC 0.425743 0.7125
362 K3E 0.425 0.714286
363 TGC 0.424658 0.863636
364 DAT 0.424528 0.814815
365 V47 0.423423 0.769231
366 4TA 0.423077 0.793103
367 WCA 0.422819 0.833333
368 5AD 0.422222 0.710526
369 DTP 0.422018 0.814815
370 NDP 0.421875 0.853659
371 2NE 0.421769 0.833333
372 CIC 0.421769 0.873563
373 S0N 0.421769 0.873563
374 7C5 0.421488 0.802469
375 FAD 0.42069 0.835294
376 FAS 0.42069 0.835294
377 SFD 0.42069 0.72449
378 HDC 0.42 0.833333
379 F2N 0.419355 0.8
380 KOY 0.419355 0.7875
381 0FQ 0.418919 0.852273
382 4CO 0.418919 0.842697
383 62F 0.418919 0.823529
384 SXZ 0.418803 0.783133
385 TXP 0.418605 0.853659
386 NZQ 0.418605 0.843373
387 LQJ 0.416667 0.848101
388 NVA 2AD 0.416667 0.746988
389 0ET 0.416107 0.833333
390 01A 0.416107 0.815217
391 P5F 0.415584 0.829545
392 MHZ 0.415094 0.688889
393 4YB 0.414634 0.75
394 DAK 0.414474 0.824176
395 J5H 0.414474 0.852273
396 YNC 0.414474 0.842697
397 NWQ 0.414141 0.705128
398 1CV 0.413333 0.873563
399 CS8 0.413333 0.824176
400 QXP 0.412281 0.733333
401 AVV 0.412281 0.809524
402 6K6 0.412281 0.858974
403 CCQ 0.412162 0.815217
404 D5M 0.411765 0.8125
405 8Z2 0.411765 0.824176
406 DA 0.411765 0.8125
407 2VA 0.411215 0.807692
408 NPW 0.410853 0.823529
409 NHW 0.410596 0.833333
410 NHM 0.410596 0.833333
411 4KX 0.410596 0.824176
412 UOQ 0.410596 0.833333
413 NIA 0.41 0.764706
414 BUA COA 0.409722 0.820225
415 8Q2 0.409449 0.723404
416 MRR 0.407895 0.833333
417 MRS 0.407895 0.833333
418 HFQ 0.407895 0.833333
419 AAM 0.407767 0.894737
420 FAI 0.407767 0.846154
421 K2R 0.40678 0.860759
422 FAY 0.406667 0.823529
423 6NA COA 0.405405 0.802198
424 AAT 0.405405 0.659091
425 N6P 0.405172 0.844156
426 Y3J 0.404255 0.670886
427 RFL 0.403974 0.827586
428 GGZ 0.403509 0.747126
429 KB1 0.403361 0.689655
430 NA0 0.402878 0.910256
431 9JJ 0.402597 0.802326
432 5AD NJS 0.402516 0.815217
433 7D7 0.402174 0.6875
434 A6D 0.401709 0.674157
435 PO4 PO4 A A A A PO4 0.401709 0.833333
436 QXG 0.401709 0.725275
437 649 0.401575 0.715789
438 XNP 0.401515 0.811765
439 VRT 0.4 0.756098
440 SO8 0.4 0.797468
Similar Ligands (3D)
Ligand no: 1; Ligand: PTJ; 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 : 3WDM; Ligand: ADN; 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: 3wdm.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3WDM; Ligand: ADN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3wdm.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3WDM; Ligand: ADN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3wdm.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3WDM; Ligand: ADN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3wdm.bio2) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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