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
Ligand no: 1; Ligand: PTJ; Similar ligands found: 424
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 LAD 0.666667 0.843373
18 ADP 0.662921 0.896104
19 NB8 0.66 0.853659
20 TXA 0.66 0.910256
21 BA3 0.651685 0.871795
22 M33 0.648352 0.884615
23 AP5 0.644444 0.871795
24 B4P 0.644444 0.871795
25 ATP 0.641304 0.896104
26 HEJ 0.641304 0.896104
27 YAP 0.640777 0.875
28 FA5 0.640777 0.886076
29 AN2 0.637363 0.884615
30 AT4 0.637363 0.8625
31 PRX 0.634409 0.873418
32 AQP 0.634409 0.896104
33 5FA 0.634409 0.896104
34 ADX 0.630435 0.790698
35 DLL 0.63 0.909091
36 45A 0.629214 0.871795
37 ABM 0.629214 0.871795
38 OOB 0.626263 0.909091
39 50T 0.623656 0.860759
40 ACP 0.623656 0.873418
41 AR6 0.617021 0.896104
42 APR 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 SAP 0.610526 0.851852
49 AD9 0.610526 0.873418
50 AGS 0.610526 0.851852
51 25A 0.61 0.896104
52 3UK 0.607843 0.897436
53 TYM 0.603604 0.886076
54 ATF 0.602041 0.8625
55 B5V 0.601942 0.886076
56 PR8 0.601942 0.833333
57 WAQ 0.601942 0.864198
58 YLC 0.598214 0.845238
59 YLB 0.598214 0.847059
60 AHX 0.598039 0.831325
61 ANP 0.597938 0.873418
62 GAP 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 TAT 0.581633 0.8625
79 T99 0.581633 0.8625
80 3OD 0.580952 0.922078
81 AU1 0.578947 0.873418
82 5SV 0.578431 0.831325
83 AYB 0.577586 0.837209
84 9X8 0.576923 0.875
85 ADQ 0.572816 0.873418
86 A1R 0.572816 0.819277
87 4UV 0.568807 0.875
88 ADP MG 0.568421 0.87013
89 SON 0.568421 0.910256
90 4UW 0.566372 0.865854
91 BIS 0.566038 0.841463
92 OZV 0.563107 0.871795
93 LAQ 0.5625 0.823529
94 RBY 0.561224 0.8625
95 ADV 0.561224 0.8625
96 25L 0.560748 0.884615
97 XAH 0.559633 0.802326
98 4UU 0.558559 0.875
99 ARG AMP 0.558559 0.813953
100 A3R 0.557692 0.819277
101 48N 0.557522 0.876543
102 YLY 0.557377 0.837209
103 FYA 0.551402 0.8375
104 IOT 0.547009 0.816092
105 MYR AMP 0.546296 0.845238
106 ADP PO3 0.545455 0.87013
107 ATP MG 0.545455 0.87013
108 APC MG 0.545455 0.848101
109 GA7 0.544643 0.8625
110 52H 0.543689 0.827586
111 TYR AMP 0.540541 0.851852
112 OMR 0.534483 0.857143
113 N0B 0.531746 0.804598
114 AFH 0.530973 0.821429
115 AP0 0.529915 0.831325
116 LMS 0.526882 0.770115
117 DQV 0.526316 0.884615
118 NAI 0.525862 0.841463
119 TXD 0.525862 0.841463
120 6V0 0.525862 0.831325
121 ADP ALF 0.524272 0.807229
122 ALF ADP 0.524272 0.807229
123 TSB 0.52381 0.784091
124 53H 0.52381 0.827586
125 MAP 0.52381 0.851852
126 G3A 0.522124 0.853659
127 TXE 0.521368 0.841463
128 F2R 0.520661 0.825581
129 80F 0.520325 0.804598
130 VO4 ADP 0.519231 0.860759
131 ADP VO4 0.519231 0.860759
132 ADP BMA 0.518519 0.85
133 G5P 0.517544 0.853659
134 AOC 0.515789 0.759494
135 GTA 0.513043 0.845238
136 NXX 0.512821 0.886076
137 DND 0.512821 0.886076
138 NAX 0.512821 0.811765
139 BT5 0.512195 0.816092
140 RAB 0.511628 0.75641
141 XYA 0.511628 0.75641
142 ADN 0.511628 0.75641
143 5AS 0.510204 0.747253
144 A5A 0.509615 0.793103
145 JB6 0.509091 0.819277
146 LPA AMP 0.504274 0.802326
147 54H 0.5 0.816092
148 TAD 0.5 0.821429
149 CNA 0.5 0.8625
150 5N5 0.5 0.734177
151 AMP DBH 0.5 0.82716
152 A3P 0.5 0.894737
153 VMS 0.5 0.816092
154 M24 0.496063 0.833333
155 A3D 0.496 0.897436
156 AF3 ADP 3PG 0.495798 0.821429
157 G5A 0.495146 0.747253
158 5X8 0.49505 0.75
159 7D5 0.494624 0.8125
160 5CD 0.494382 0.74359
161 T5A 0.491803 0.804598
162 ADJ 0.491803 0.793103
163 UPA 0.491667 0.841463
164 7MD 0.491379 0.823529
165 LEU LMS 0.490909 0.8
166 SSA 0.490566 0.747253
167 2A5 0.490196 0.82716
168 DCA 0.488189 0.872093
169 ETB 0.488189 0.882353
170 UP5 0.487395 0.851852
171 A A 0.486486 0.871795
172 LSS 0.486239 0.808989
173 NSS 0.486239 0.747253
174 PAP 0.485437 0.883117
175 ATR 0.485437 0.87013
176 A2P 0.484848 0.881579
177 AHZ 0.483051 0.823529
178 NVA LMS 0.481818 0.76087
179 5CA 0.481481 0.747253
180 COA 0.48062 0.872093
181 0T1 0.48062 0.872093
182 NAD 0.48 0.884615
183 139 0.479675 0.811765
184 4TC 0.479339 0.831325
185 7MC 0.479339 0.825581
186 EP4 0.478261 0.78481
187 A4D 0.477778 0.734177
188 EAD 0.477273 0.833333
189 NAQ 0.476923 0.876543
190 V3L 0.47619 0.921053
191 A4P 0.47541 0.786517
192 6MZ 0.474747 0.883117
193 7D3 0.474747 0.814815
194 6RE 0.474227 0.705882
195 NDE 0.474074 0.886076
196 3DH 0.473684 0.7375
197 FCX 0.473684 0.863636
198 FAM 0.473684 0.852273
199 M2T 0.473118 0.765432
200 DTA 0.473118 0.728395
201 DSZ 0.472727 0.766667
202 A2R 0.472222 0.909091
203 PPS 0.471698 0.790698
204 EEM 0.471698 0.72093
205 6AD 0.471698 0.843373
206 SA8 0.471154 0.738095
207 7D4 0.470588 0.814815
208 ITT 0.470588 0.846154
209 30N 0.469697 0.797872
210 COS 0.469697 0.852273
211 AMX 0.469697 0.882353
212 CAO 0.469697 0.842697
213 ATP A 0.469565 0.858974
214 ATP A A A 0.469565 0.858974
215 NAE 0.469231 0.898734
216 9K8 0.469027 0.723404
217 3AM 0.46875 0.857143
218 ARU 0.468468 0.821429
219 BTX 0.468254 0.804598
220 MTA 0.468085 0.759494
221 8X1 0.46789 0.723404
222 2SA 0.46729 0.886076
223 CMX 0.466165 0.894118
224 SCO 0.466165 0.894118
225 AR6 AR6 0.466102 0.871795
226 SFG 0.466019 0.7375
227 H1Q 0.466019 0.835443
228 IMO 0.464646 0.857143
229 MCD 0.463235 0.873563
230 P1H 0.463235 0.835294
231 SMM 0.462963 0.735632
232 ACO 0.462687 0.842697
233 KAA 0.460177 0.723404
234 P5A 0.460177 0.715789
235 GSU 0.460177 0.766667
236 J4G 0.460177 0.898734
237 HAX 0.459259 0.852273
238 AMP NAD 0.456693 0.884615
239 FB0 0.456522 0.811111
240 2MC 0.456522 0.815217
241 3KK 0.455882 0.852273
242 FYN 0.455882 0.872093
243 7L1 0.455224 0.842697
244 A3G 0.454545 0.740741
245 DZD 0.453125 0.821429
246 YSA 0.452991 0.747253
247 SAI 0.45283 0.722892
248 SAH 0.45283 0.731707
249 JSQ 0.45283 0.851852
250 HFD 0.45283 0.851852
251 CA6 0.452555 0.773196
252 YZS 0.452555 0.773196
253 OXK 0.452555 0.873563
254 KGP 0.452555 0.773196
255 SOP 0.452555 0.852273
256 COK 0.452555 0.852273
257 A3T 0.451923 0.782051
258 ZID 0.451128 0.873418
259 A3N 0.45 0.707317
260 LCV 0.45 0.783505
261 COO 0.45 0.852273
262 J7C 0.45 0.714286
263 MCA 0.45 0.863636
264 SO5 0.45 0.783505
265 S7M 0.449541 0.701149
266 1VU 0.449275 0.842697
267 CMC 0.449275 0.873563
268 NMX 0.449275 0.806452
269 CO6 0.449275 0.852273
270 SAM 0.448598 0.72093
271 3AT 0.448598 0.871795
272 6IA 0.448598 0.865854
273 FNK 0.448276 0.831461
274 2CP 0.446809 0.863636
275 NAJ PZO 0.446154 0.809524
276 SCD 0.446043 0.894118
277 CAJ 0.446043 0.873563
278 S4M 0.445545 0.659341
279 GJV 0.445545 0.697674
280 8PZ 0.444444 0.747253
281 1GZ 0.443662 0.842697
282 KGA 0.443662 0.808511
283 COA FLC 0.443609 0.83908
284 2AM 0.443299 0.846154
285 A1S 0.442857 0.852273
286 BCO 0.442857 0.852273
287 IVC 0.442857 0.862069
288 1HE 0.442857 0.833333
289 KGJ 0.442857 0.797872
290 3HC 0.442857 0.862069
291 MLC 0.442857 0.873563
292 MAO 0.441176 0.747126
293 DSH 0.44 0.674419
294 CO7 0.439716 0.852273
295 CAA 0.439716 0.862069
296 YE1 0.439716 0.862069
297 FDA 0.439716 0.818182
298 NA7 0.438596 0.8625
299 NJP 0.4375 0.875
300 GEK 0.4375 0.72619
301 GRA 0.4375 0.873563
302 HXC 0.4375 0.833333
303 MC4 0.43662 0.806452
304 YXR 0.43662 0.773196
305 SCA 0.43662 0.873563
306 YXS 0.43662 0.773196
307 NDC 0.435714 0.831325
308 WSA 0.435484 0.755556
309 ZAS 0.434343 0.710843
310 G A A A 0.434109 0.831325
311 0WD 0.434109 0.853659
312 0UM 0.433628 0.729412
313 BYC 0.433566 0.852273
314 HGG 0.433566 0.873563
315 2KQ 0.433566 0.853933
316 3CP 0.433566 0.873563
317 IRC 0.433566 0.862069
318 COW 0.433566 0.842697
319 COF 0.433566 0.833333
320 KFV 0.433566 0.78125
321 CA8 0.433566 0.773196
322 AMZ 0.43299 0.846154
323 C2R 0.43299 0.858974
324 NAJ PYZ 0.432836 0.772727
325 A7D 0.432692 0.719512
326 A3S 0.432692 0.75
327 NO7 0.432432 0.839506
328 N9V 0.431507 0.863636
329 CO8 0.431507 0.833333
330 1CZ 0.431507 0.863636
331 BCA 0.430556 0.842697
332 FAQ 0.430556 0.852273
333 4CA 0.430556 0.842697
334 OVE 0.43 0.814815
335 A5D 0.429907 0.728395
336 62X 0.429825 0.735632
337 MFK 0.428571 0.833333
338 DCC 0.428571 0.833333
339 PGS 0.428571 0.797619
340 B1U 0.428571 0.708333
341 MYA 0.428571 0.833333
342 UCC 0.428571 0.833333
343 ST9 0.428571 0.833333
344 5F9 0.428571 0.833333
345 AV2 0.427273 0.825
346 71V 0.427184 0.819277
347 6FA 0.426573 0.825581
348 ODP 0.426357 0.843373
349 K15 0.426087 0.712644
350 6C6 0.425926 0.817073
351 NEC 0.425743 0.7125
352 TGC 0.424658 0.863636
353 DAT 0.424528 0.814815
354 4TA 0.423077 0.793103
355 WCA 0.422819 0.833333
356 5AD 0.422222 0.710526
357 DTP 0.422018 0.814815
358 NDP 0.421875 0.853659
359 CIC 0.421769 0.873563
360 S0N 0.421769 0.873563
361 2NE 0.421769 0.833333
362 7C5 0.421488 0.802469
363 FAD 0.42069 0.835294
364 SFD 0.42069 0.72449
365 FAS 0.42069 0.835294
366 HDC 0.42 0.833333
367 KOY 0.419355 0.7875
368 F2N 0.419355 0.8
369 4CO 0.418919 0.842697
370 0FQ 0.418919 0.852273
371 62F 0.418919 0.823529
372 SXZ 0.418803 0.783133
373 TXP 0.418605 0.853659
374 NZQ 0.418605 0.843373
375 LQJ 0.416667 0.848101
376 NVA 2AD 0.416667 0.746988
377 0ET 0.416107 0.833333
378 01A 0.416107 0.815217
379 P5F 0.415584 0.829545
380 MHZ 0.415094 0.688889
381 4YB 0.414634 0.75
382 DAK 0.414474 0.824176
383 YNC 0.414474 0.842697
384 J5H 0.414474 0.852273
385 U A 0.413534 0.864198
386 1CV 0.413333 0.873563
387 CS8 0.413333 0.824176
388 6K6 0.412281 0.858974
389 AVV 0.412281 0.809524
390 A G 0.412214 0.841463
391 CCQ 0.412162 0.815217
392 DA 0.411765 0.8125
393 8Z2 0.411765 0.824176
394 D5M 0.411765 0.8125
395 2VA 0.411215 0.807692
396 NPW 0.410853 0.823529
397 NHM 0.410596 0.833333
398 4KX 0.410596 0.824176
399 NHW 0.410596 0.833333
400 UOQ 0.410596 0.833333
401 NIA 0.41 0.764706
402 8Q2 0.409449 0.723404
403 U A G G 0.409091 0.841463
404 HFQ 0.407895 0.833333
405 MRS 0.407895 0.833333
406 MRR 0.407895 0.833333
407 FAI 0.407767 0.846154
408 AAM 0.407767 0.894737
409 FAY 0.406667 0.823529
410 AAT 0.405405 0.659091
411 N6P 0.405172 0.844156
412 Y3J 0.404255 0.670886
413 RFL 0.403974 0.827586
414 GGZ 0.403509 0.747126
415 KB1 0.403361 0.689655
416 NA0 0.402878 0.910256
417 9JJ 0.402597 0.802326
418 7D7 0.402174 0.6875
419 PO4 PO4 A A A A PO4 0.401709 0.833333
420 A6D 0.401709 0.674157
421 649 0.401575 0.715789
422 XNP 0.401515 0.811765
423 VRT 0.4 0.756098
424 SO8 0.4 0.797468
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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