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: 393
No: Ligand ECFP6 Tc MDL keys Tc
1 PTJ 1 1
2 PAJ 0.840909 0.961538
3 5AL 0.752809 0.934211
4 8QN 0.731183 0.934211
5 SRP 0.717391 0.886076
6 4AD 0.705263 0.875
7 CA0 0.704545 0.897436
8 AMO 0.6875 0.886076
9 ME8 0.676768 0.86747
10 A 0.670588 0.894737
11 AMP 0.670588 0.894737
12 A2D 0.666667 0.871795
13 LAD 0.666667 0.843373
14 ADP 0.662921 0.896104
15 NB8 0.66 0.853659
16 TXA 0.66 0.910256
17 BA3 0.651685 0.871795
18 M33 0.648352 0.884615
19 B4P 0.644444 0.871795
20 AP5 0.644444 0.871795
21 ATP 0.641304 0.896104
22 HEJ 0.641304 0.896104
23 YAP 0.640777 0.875
24 FA5 0.640777 0.886076
25 AN2 0.637363 0.884615
26 AT4 0.637363 0.8625
27 AQP 0.634409 0.896104
28 5FA 0.634409 0.896104
29 PRX 0.634409 0.873418
30 ADX 0.630435 0.790698
31 DLL 0.63 0.909091
32 ABM 0.629214 0.871795
33 OOB 0.626263 0.909091
34 50T 0.623656 0.860759
35 ACP 0.623656 0.873418
36 APR 0.617021 0.896104
37 AR6 0.617021 0.896104
38 DAL AMP 0.616162 0.909091
39 YLP 0.614679 0.825581
40 ACQ 0.614583 0.873418
41 00A 0.613861 0.864198
42 1ZZ 0.61165 0.86747
43 SAP 0.610526 0.851852
44 AD9 0.610526 0.873418
45 AGS 0.610526 0.851852
46 25A 0.61 0.896104
47 3UK 0.607843 0.897436
48 TYM 0.603604 0.886076
49 ATF 0.602041 0.8625
50 PR8 0.601942 0.833333
51 B5V 0.601942 0.886076
52 WAQ 0.601942 0.864198
53 YLB 0.598214 0.847059
54 YLC 0.598214 0.845238
55 AHX 0.598039 0.831325
56 ANP 0.597938 0.873418
57 GAP 0.597938 0.873418
58 A12 0.597826 0.8625
59 AP2 0.597826 0.8625
60 6YZ 0.59596 0.873418
61 COD 0.594828 0.860465
62 B5Y 0.59434 0.898734
63 B5M 0.59434 0.898734
64 9ZD 0.594059 0.935897
65 9ZA 0.594059 0.935897
66 OAD 0.592233 0.922078
67 SRA 0.588889 0.85
68 9SN 0.584906 0.853659
69 A22 0.584158 0.884615
70 APC 0.583333 0.8625
71 YLA 0.582609 0.804598
72 TAT 0.581633 0.8625
73 T99 0.581633 0.8625
74 3OD 0.580952 0.922078
75 AU1 0.578947 0.873418
76 5SV 0.578431 0.831325
77 AYB 0.577586 0.837209
78 9X8 0.576923 0.875
79 A1R 0.572816 0.819277
80 ADQ 0.572816 0.873418
81 4UV 0.568807 0.875
82 SON 0.568421 0.910256
83 4UW 0.566372 0.865854
84 BIS 0.566038 0.841463
85 LAQ 0.5625 0.823529
86 RBY 0.561224 0.8625
87 ADV 0.561224 0.8625
88 25L 0.560748 0.884615
89 XAH 0.559633 0.802326
90 ARG AMP 0.558559 0.813953
91 4UU 0.558559 0.875
92 A3R 0.557692 0.819277
93 48N 0.557522 0.876543
94 YLY 0.557377 0.837209
95 FYA 0.551402 0.8375
96 IOT 0.547009 0.816092
97 MYR AMP 0.546296 0.845238
98 ADP PO3 0.545455 0.87013
99 GA7 0.544643 0.8625
100 52H 0.543689 0.827586
101 TYR AMP 0.540541 0.851852
102 OMR 0.534483 0.857143
103 N0B 0.531746 0.804598
104 AFH 0.530973 0.821429
105 AP0 0.529915 0.831325
106 LMS 0.526882 0.770115
107 DQV 0.526316 0.884615
108 TXD 0.525862 0.841463
109 NAI 0.525862 0.841463
110 6V0 0.525862 0.831325
111 ADP ALF 0.524272 0.807229
112 ALF ADP 0.524272 0.807229
113 TSB 0.52381 0.784091
114 53H 0.52381 0.827586
115 MAP 0.52381 0.851852
116 G3A 0.522124 0.853659
117 TXE 0.521368 0.841463
118 F2R 0.520661 0.825581
119 80F 0.520325 0.804598
120 ADP VO4 0.519231 0.860759
121 VO4 ADP 0.519231 0.860759
122 ADP BMA 0.518519 0.85
123 G5P 0.517544 0.853659
124 AOC 0.515789 0.759494
125 GTA 0.513043 0.845238
126 DND 0.512821 0.886076
127 NAX 0.512821 0.811765
128 NXX 0.512821 0.886076
129 BT5 0.512195 0.816092
130 ADN 0.511628 0.75641
131 RAB 0.511628 0.75641
132 XYA 0.511628 0.75641
133 5AS 0.510204 0.747253
134 A5A 0.509615 0.793103
135 JB6 0.509091 0.819277
136 LPA AMP 0.504274 0.802326
137 A3P 0.5 0.894737
138 AMP DBH 0.5 0.82716
139 VMS 0.5 0.816092
140 5N5 0.5 0.734177
141 TAD 0.5 0.821429
142 CNA 0.5 0.8625
143 54H 0.5 0.816092
144 M24 0.496063 0.833333
145 A3D 0.496 0.897436
146 AF3 ADP 3PG 0.495798 0.821429
147 G5A 0.495146 0.747253
148 5X8 0.49505 0.75
149 7D5 0.494624 0.8125
150 5CD 0.494382 0.74359
151 ADJ 0.491803 0.793103
152 T5A 0.491803 0.804598
153 UPA 0.491667 0.841463
154 7MD 0.491379 0.823529
155 LEU LMS 0.490909 0.8
156 SSA 0.490566 0.747253
157 2A5 0.490196 0.82716
158 DCA 0.488189 0.872093
159 ETB 0.488189 0.882353
160 UP5 0.487395 0.851852
161 A A 0.486486 0.871795
162 LSS 0.486239 0.808989
163 NSS 0.486239 0.747253
164 PAP 0.485437 0.883117
165 ATR 0.485437 0.87013
166 A2P 0.484848 0.881579
167 AHZ 0.483051 0.823529
168 NVA LMS 0.481818 0.76087
169 5CA 0.481481 0.747253
170 COA 0.48062 0.872093
171 0T1 0.48062 0.872093
172 NAD 0.48 0.884615
173 139 0.479675 0.811765
174 7MC 0.479339 0.825581
175 4TC 0.479339 0.831325
176 EP4 0.478261 0.78481
177 A4D 0.477778 0.734177
178 EAD 0.477273 0.833333
179 NAQ 0.476923 0.876543
180 V3L 0.47619 0.921053
181 A4P 0.47541 0.786517
182 7D3 0.474747 0.814815
183 6RE 0.474227 0.705882
184 NDE 0.474074 0.886076
185 FAM 0.473684 0.852273
186 FCX 0.473684 0.863636
187 3DH 0.473684 0.7375
188 DTA 0.473118 0.728395
189 M2T 0.473118 0.765432
190 DSZ 0.472727 0.766667
191 A2R 0.472222 0.909091
192 6AD 0.471698 0.843373
193 PPS 0.471698 0.790698
194 EEM 0.471698 0.72093
195 SA8 0.471154 0.738095
196 ITT 0.470588 0.846154
197 7D4 0.470588 0.814815
198 CAO 0.469697 0.842697
199 COS 0.469697 0.852273
200 AMX 0.469697 0.882353
201 30N 0.469697 0.797872
202 ATP A A A 0.469565 0.858974
203 NAE 0.469231 0.898734
204 9K8 0.469027 0.723404
205 3AM 0.46875 0.857143
206 ARU 0.468468 0.821429
207 BTX 0.468254 0.804598
208 MTA 0.468085 0.759494
209 8X1 0.46789 0.723404
210 2SA 0.46729 0.886076
211 CMX 0.466165 0.894118
212 SCO 0.466165 0.894118
213 AR6 AR6 0.466102 0.871795
214 SFG 0.466019 0.7375
215 IMO 0.464646 0.857143
216 MCD 0.463235 0.873563
217 P1H 0.463235 0.835294
218 SMM 0.462963 0.735632
219 ACO 0.462687 0.842697
220 GSU 0.460177 0.766667
221 KAA 0.460177 0.723404
222 P5A 0.460177 0.715789
223 HAX 0.459259 0.852273
224 AMP NAD 0.456693 0.884615
225 2MC 0.456522 0.815217
226 FB0 0.456522 0.811111
227 3KK 0.455882 0.852273
228 FYN 0.455882 0.872093
229 7L1 0.455224 0.842697
230 A3G 0.454545 0.740741
231 DZD 0.453125 0.821429
232 YSA 0.452991 0.747253
233 SAI 0.45283 0.722892
234 HFD 0.45283 0.851852
235 SAH 0.45283 0.731707
236 OXK 0.452555 0.873563
237 SOP 0.452555 0.852273
238 COK 0.452555 0.852273
239 CA6 0.452555 0.773196
240 A3T 0.451923 0.782051
241 ZID 0.451128 0.873418
242 A3N 0.45 0.707317
243 J7C 0.45 0.714286
244 MCA 0.45 0.863636
245 COO 0.45 0.852273
246 S7M 0.449541 0.701149
247 CMC 0.449275 0.873563
248 CO6 0.449275 0.852273
249 NMX 0.449275 0.806452
250 1VU 0.449275 0.842697
251 3AT 0.448598 0.871795
252 6IA 0.448598 0.865854
253 SAM 0.448598 0.72093
254 FNK 0.448276 0.831461
255 2CP 0.446809 0.863636
256 NAJ PZO 0.446154 0.809524
257 CAJ 0.446043 0.873563
258 SCD 0.446043 0.894118
259 S4M 0.445545 0.659341
260 GJV 0.445545 0.697674
261 8PZ 0.444444 0.747253
262 1GZ 0.443662 0.842697
263 2AM 0.443299 0.846154
264 1HE 0.442857 0.833333
265 3HC 0.442857 0.862069
266 IVC 0.442857 0.862069
267 BCO 0.442857 0.852273
268 MLC 0.442857 0.873563
269 A1S 0.442857 0.852273
270 MAO 0.441176 0.747126
271 DSH 0.44 0.674419
272 CO7 0.439716 0.852273
273 FDA 0.439716 0.818182
274 CAA 0.439716 0.862069
275 YE1 0.439716 0.862069
276 NA7 0.438596 0.8625
277 GRA 0.4375 0.873563
278 GEK 0.4375 0.72619
279 NJP 0.4375 0.875
280 HXC 0.4375 0.833333
281 SCA 0.43662 0.873563
282 MC4 0.43662 0.806452
283 NDC 0.435714 0.831325
284 WSA 0.435484 0.755556
285 ZAS 0.434343 0.710843
286 0WD 0.434109 0.853659
287 G A A A 0.434109 0.831325
288 0UM 0.433628 0.729412
289 3CP 0.433566 0.873563
290 CA8 0.433566 0.773196
291 BYC 0.433566 0.852273
292 2KQ 0.433566 0.853933
293 HGG 0.433566 0.873563
294 COF 0.433566 0.833333
295 IRC 0.433566 0.862069
296 COW 0.433566 0.842697
297 AMZ 0.43299 0.846154
298 C2R 0.43299 0.858974
299 NAJ PYZ 0.432836 0.772727
300 A3S 0.432692 0.75
301 A7D 0.432692 0.719512
302 CO8 0.431507 0.833333
303 1CZ 0.431507 0.863636
304 4CA 0.430556 0.842697
305 BCA 0.430556 0.842697
306 FAQ 0.430556 0.852273
307 OVE 0.43 0.814815
308 A5D 0.429907 0.728395
309 62X 0.429825 0.735632
310 DCC 0.428571 0.833333
311 ST9 0.428571 0.833333
312 MYA 0.428571 0.833333
313 MFK 0.428571 0.833333
314 5F9 0.428571 0.833333
315 UCC 0.428571 0.833333
316 PGS 0.428571 0.797619
317 AV2 0.427273 0.825
318 71V 0.427184 0.819277
319 6FA 0.426573 0.825581
320 ODP 0.426357 0.843373
321 K15 0.426087 0.712644
322 6C6 0.425926 0.817073
323 NEC 0.425743 0.7125
324 TGC 0.424658 0.863636
325 DAT 0.424528 0.814815
326 4TA 0.423077 0.793103
327 WCA 0.422819 0.833333
328 5AD 0.422222 0.710526
329 DTP 0.422018 0.814815
330 NDP 0.421875 0.853659
331 2NE 0.421769 0.833333
332 CIC 0.421769 0.873563
333 S0N 0.421769 0.873563
334 7C5 0.421488 0.802469
335 FAD 0.42069 0.835294
336 SFD 0.42069 0.72449
337 FAS 0.42069 0.835294
338 HDC 0.42 0.833333
339 F2N 0.419355 0.8
340 62F 0.418919 0.823529
341 4CO 0.418919 0.842697
342 0FQ 0.418919 0.852273
343 SXZ 0.418803 0.783133
344 TXP 0.418605 0.853659
345 NZQ 0.418605 0.843373
346 NVA 2AD 0.416667 0.746988
347 01A 0.416107 0.815217
348 0ET 0.416107 0.833333
349 P5F 0.415584 0.829545
350 MHZ 0.415094 0.688889
351 4YB 0.414634 0.75
352 DAK 0.414474 0.824176
353 YNC 0.414474 0.842697
354 U A 0.413534 0.864198
355 1CV 0.413333 0.873563
356 CS8 0.413333 0.824176
357 AVV 0.412281 0.809524
358 6K6 0.412281 0.858974
359 A G 0.412214 0.841463
360 CCQ 0.412162 0.815217
361 8Z2 0.411765 0.824176
362 DA 0.411765 0.8125
363 D5M 0.411765 0.8125
364 2VA 0.411215 0.807692
365 NPW 0.410853 0.823529
366 NHM 0.410596 0.833333
367 UOQ 0.410596 0.833333
368 NHW 0.410596 0.833333
369 4KX 0.410596 0.824176
370 NIA 0.41 0.764706
371 8Q2 0.409449 0.723404
372 U A G G 0.409091 0.841463
373 MRS 0.407895 0.833333
374 MRR 0.407895 0.833333
375 HFQ 0.407895 0.833333
376 FAI 0.407767 0.846154
377 AAM 0.407767 0.894737
378 FAY 0.406667 0.823529
379 AAT 0.405405 0.659091
380 N6P 0.405172 0.844156
381 Y3J 0.404255 0.670886
382 RFL 0.403974 0.827586
383 GGZ 0.403509 0.747126
384 KB1 0.403361 0.689655
385 NA0 0.402878 0.910256
386 9JJ 0.402597 0.802326
387 7D7 0.402174 0.6875
388 A6D 0.401709 0.674157
389 PO4 PO4 A A A A PO4 0.401709 0.833333
390 649 0.401575 0.715789
391 XNP 0.401515 0.811765
392 SO8 0.4 0.797468
393 VRT 0.4 0.756098
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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