Receptor
PDB id Resolution Class Description Source Keywords
3AG6 1.85 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF PANTOTHENATE SYNTHETASE FROM STAPHYLOCO AUREUS IN COMPLEX WITH PANTOYL ADENYLATE STAPHYLOCOCCUS AUREUS PANTOTHENATE SYNTHETASE ATP-DEPENDENT ENZYME ATP-BINDING NUCLEOTIDE-BINDING PANTOTHENATE BIOSYNTHESIS
Ref.: SUBSTRATE-INDUCED CLOSING OF THE ACTIVE SITE REVEAL CRYSTAL STRUCTURE OF PANTOTHENATE SYNTHETASE FROM STAPHYLOCOCCUS AUREUS. BIOCHEMISTRY V. 49 6400 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:801;
B:802;
 Invalid;
Invalid;
 none;
none;
 submit data
60.052 C2 H4 O2 CC(=O...
PAJ A:501;
B:502;
 Valid;
Valid;
 none;
none;
 submit data
477.363 C16 H24 N5 O10 P CC(C)...
PG4 A:902;
A:903;
A:905;
A:907;
B:901;
B:904;
B:906;
B:908;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
194.226 C8 H18 O5 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X3F 1.95 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF THE METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS SAR2676, A PANTOTHENATE SYNTHETASE. STAPHYLOCOCCUS AUREUS SUBSP. AUREUS LIGASE ATP-BINDING NUCLEOTIDE-BINDING PANTOTHENATE BIOSYN
Ref.: THE SCOTTISH STRUCTURAL PROTEOMICS FACILITY: TARGET METHODS AND OUTPUTS. J.STRUCT.FUNCT.GENOM. V. 11 167 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2X3F - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3AG6 - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2X3F - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3AG6 - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2X3F - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
2 3AG6 - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PAJ; Similar ligands found: 439
No: Ligand ECFP6 Tc MDL keys Tc
1 PAJ 1 1
2 PTJ 0.840909 0.961538
3 5AL 0.788235 0.922078
4 8LH 0.770115 0.948052
5 8QN 0.764045 0.922078
6 SRP 0.75 0.898734
7 CA0 0.738095 0.910256
8 4AD 0.736264 0.8875
9 8LQ 0.733333 0.923077
10 KG4 0.729412 0.910256
11 8LE 0.727273 0.961039
12 AMO 0.717391 0.898734
13 ME8 0.705263 0.857143
14 A2D 0.698795 0.884615
15 QA7 0.695652 0.961039
16 LAD 0.694737 0.855422
17 NB8 0.6875 0.865854
18 BA3 0.682353 0.884615
19 M33 0.678161 0.897436
20 B4P 0.674419 0.884615
21 AP5 0.674419 0.884615
22 ADP 0.674419 0.884615
23 TXA 0.670103 0.923077
24 AN2 0.666667 0.873418
25 AT4 0.666667 0.851852
26 FA5 0.666667 0.875
27 PRX 0.662921 0.8625
28 AMP 0.662651 0.858974
29 A 0.662651 0.858974
30 ADX 0.659091 0.802326
31 ABM 0.658824 0.860759
32 45A 0.658824 0.860759
33 DLL 0.65625 0.897436
34 OOB 0.652632 0.897436
35 50T 0.651685 0.85
36 HEJ 0.651685 0.884615
37 ACP 0.651685 0.8625
38 ATP 0.651685 0.884615
39 B5Y 0.65 0.8875
40 AR6 0.644444 0.909091
41 APR 0.644444 0.909091
42 AQP 0.644444 0.884615
43 5FA 0.644444 0.884615
44 B5V 0.642857 0.875
45 00A 0.639175 0.853659
46 YLP 0.638095 0.837209
47 AD9 0.637363 0.8625
48 AGS 0.637363 0.841463
49 1ZZ 0.636364 0.857143
50 AMP MG 0.635294 0.846154
51 B5M 0.633663 0.8875
52 3UK 0.632653 0.886076
53 ATF 0.62766 0.851852
54 PR8 0.626263 0.845238
55 WAQ 0.626263 0.853659
56 TYM 0.626168 0.875
57 AP2 0.625 0.851852
58 DAL AMP 0.625 0.897436
59 A12 0.625 0.851852
60 ANP 0.623656 0.8625
61 GAP 0.623656 0.886076
62 ACQ 0.623656 0.8625
63 AHX 0.622449 0.865854
64 YLC 0.62037 0.857143
65 YLB 0.62037 0.858824
66 3OD 0.62 0.935065
67 9ZD 0.618557 0.9
68 9ZA 0.618557 0.9
69 SRA 0.616279 0.817073
70 OAD 0.616162 0.935065
71 9SN 0.607843 0.843373
72 JNT 0.606061 0.886076
73 AU1 0.604396 0.8625
74 6YZ 0.604167 0.8625
75 25A 0.602041 0.860759
76 5SV 0.602041 0.821429
77 9X8 0.6 0.8875
78 V2G 0.6 0.865854
79 AYB 0.598214 0.848837
80 HQG 0.597938 0.897436
81 A1R 0.59596 0.853659
82 ADP MG 0.593407 0.858974
83 SON 0.593407 0.875
84 ADP BEF 0.593407 0.858974
85 A22 0.591837 0.873418
86 APC 0.591398 0.851852
87 4UV 0.590476 0.864198
88 T99 0.589474 0.851852
89 TAT 0.589474 0.851852
90 YLA 0.589286 0.816092
91 4UW 0.587156 0.855422
92 OZV 0.585859 0.884615
93 ADV 0.585106 0.875
94 RBY 0.585106 0.875
95 LAQ 0.583333 0.813953
96 XAH 0.580952 0.813953
97 A3R 0.58 0.853659
98 ADQ 0.58 0.910256
99 4UU 0.579439 0.864198
100 48N 0.577982 0.888889
101 COD 0.573913 0.894118
102 BIS 0.572816 0.831325
103 FYA 0.572816 0.82716
104 APC MG 0.568421 0.8375
105 ADP PO3 0.568421 0.858974
106 ATP MG 0.568421 0.858974
107 25L 0.567308 0.873418
108 52H 0.565657 0.818182
109 GA7 0.564815 0.898734
110 YLY 0.563025 0.848837
111 BEF ADP 0.5625 0.8375
112 DQV 0.559633 0.897436
113 KMQ 0.556604 0.898734
114 IOT 0.552632 0.806818
115 MYR AMP 0.552381 0.835294
116 LMS 0.550562 0.761364
117 AFH 0.550459 0.855422
118 ARG AMP 0.550459 0.804598
119 N0B 0.54918 0.816092
120 AP0 0.548673 0.843373
121 VO4 ADP 0.545455 0.839506
122 ANP MG 0.545455 0.85
123 ALF ADP 0.545455 0.797619
124 NAI 0.544643 0.853659
125 TXD 0.544643 0.853659
126 MAP 0.544554 0.841463
127 TSB 0.544554 0.795455
128 G3A 0.541284 0.843373
129 OMR 0.539823 0.869048
130 TXE 0.539823 0.853659
131 AOC 0.538462 0.75
132 G5P 0.536364 0.843373
133 D4F 0.532787 0.813953
134 AMP DBH 0.53211 0.839506
135 5AS 0.531915 0.758242
136 GTA 0.531532 0.835294
137 6V0 0.530973 0.843373
138 NAX 0.530973 0.823529
139 DND 0.530973 0.898734
140 A5A 0.53 0.784091
141 BT5 0.529412 0.786517
142 53H 0.529412 0.818182
143 JB6 0.528302 0.809524
144 F2R 0.525424 0.837209
145 A3D 0.525 0.886076
146 M24 0.52459 0.823529
147 LEU LMS 0.52381 0.788889
148 ADP BMA 0.52381 0.886076
149 L3W 0.521739 0.875
150 VMS 0.519608 0.806818
151 54H 0.519608 0.806818
152 XYA 0.518072 0.792208
153 ADN 0.518072 0.792208
154 RAB 0.518072 0.792208
155 TAD 0.517857 0.833333
156 5CD 0.517647 0.734177
157 CNA 0.516949 0.875
158 G5A 0.515152 0.758242
159 9K8 0.514019 0.715789
160 AF3 ADP 3PG 0.513043 0.811765
161 ALF ADP 3PG 0.513043 0.811765
162 80F 0.512397 0.816092
163 2A5 0.510204 0.839506
164 SSA 0.509804 0.777778
165 7MD 0.508929 0.857143
166 LPA AMP 0.508772 0.793103
167 UPA 0.508621 0.876543
168 T5A 0.508475 0.816092
169 ADJ 0.508475 0.804598
170 5N5 0.505882 0.769231
171 A3P 0.505263 0.858974
172 PAP 0.50505 0.871795
173 LSS 0.504762 0.8
174 NSS 0.504762 0.758242
175 UP5 0.504348 0.864198
176 A4P 0.504274 0.797753
177 A4D 0.5 0.769231
178 NVA LMS 0.5 0.752688
179 EP4 0.5 0.775
180 ATP A 0.5 0.848101
181 ATP A A A 0.5 0.848101
182 AHZ 0.5 0.813953
183 5CA 0.5 0.777778
184 NAE 0.496 0.8875
185 NAD 0.495868 0.873418
186 7MC 0.495726 0.858824
187 4TC 0.495726 0.843373
188 3DH 0.494505 0.728395
189 DTA 0.494382 0.719512
190 M2T 0.494382 0.756098
191 EAD 0.492188 0.845238
192 NAQ 0.492063 0.865854
193 DSZ 0.490566 0.777778
194 EEM 0.490196 0.712644
195 PPS 0.490196 0.781609
196 ATR 0.49 0.858974
197 MTA 0.488889 0.75
198 ARU 0.485981 0.811765
199 8X1 0.485714 0.734043
200 H1Q 0.484848 0.825
201 5X8 0.484848 0.740741
202 SFG 0.484848 0.728395
203 BTX 0.483607 0.775281
204 7D5 0.483516 0.802469
205 139 0.483333 0.845238
206 AR6 AR6 0.482456 0.860759
207 SMM 0.480769 0.727273
208 DZD 0.479675 0.833333
209 7D3 0.479167 0.82716
210 6RE 0.478723 0.697674
211 P1H 0.477273 0.847059
212 KAA 0.477064 0.734043
213 GSU 0.477064 0.758242
214 P5A 0.477064 0.726316
215 A2R 0.47619 0.897436
216 6AD 0.475728 0.833333
217 SA8 0.475248 0.729412
218 ITT 0.474747 0.835443
219 7D4 0.474747 0.82716
220 A2P 0.474227 0.846154
221 A3G 0.473684 0.775
222 3AM 0.473118 0.846154
223 NAD IBO 0.470588 0.860759
224 NAD TDB 0.470588 0.860759
225 FB0 0.470149 0.822222
226 A3T 0.47 0.818182
227 YSA 0.469027 0.73913
228 J7C 0.46875 0.705882
229 ETB 0.468254 0.894118
230 DCA 0.468254 0.883721
231 ZAS 0.468085 0.702381
232 NDE 0.466165 0.851852
233 SAM 0.466019 0.712644
234 V3L 0.466019 0.884615
235 NWW 0.465909 0.714286
236 ZID 0.465116 0.8625
237 GJV 0.463918 0.689655
238 6MZ 0.463918 0.848101
239 S4M 0.463918 0.67033
240 FDA 0.463235 0.808989
241 FNK 0.460993 0.822222
242 0T1 0.460938 0.883721
243 COA 0.460938 0.883721
244 NAJ PZO 0.460317 0.8
245 8PZ 0.460177 0.758242
246 AMP NAD 0.459677 0.873418
247 MAO 0.459184 0.738636
248 DSH 0.458333 0.686047
249 SAH 0.456311 0.722892
250 JSQ 0.456311 0.841463
251 HFD 0.456311 0.841463
252 SAI 0.456311 0.714286
253 CUU 0.455446 0.860759
254 NA7 0.454545 0.851852
255 38V 0.453846 0.813953
256 GEK 0.453704 0.717647
257 A3N 0.453608 0.740741
258 IMO 0.453608 0.822785
259 S7M 0.45283 0.693182
260 3AT 0.451923 0.860759
261 J4G 0.45045 0.864198
262 COS 0.450382 0.863636
263 CAO 0.450382 0.853933
264 30N 0.450382 0.808511
265 AMX 0.450382 0.894118
266 WSA 0.45 0.747253
267 A3S 0.45 0.78481
268 A7D 0.45 0.731707
269 0UM 0.449541 0.741176
270 6FA 0.449275 0.837209
271 7C5 0.448276 0.771084
272 0WD 0.448 0.843373
273 SCO 0.44697 0.905882
274 CMX 0.44697 0.905882
275 2AM 0.446809 0.858974
276 A5D 0.446602 0.719512
277 NAJ PYZ 0.446154 0.764045
278 KOY 0.445378 0.777778
279 OXK 0.444444 0.885057
280 FAM 0.443609 0.863636
281 ACO 0.443609 0.853933
282 FCX 0.443609 0.875
283 B1U 0.443478 0.701031
284 2SA 0.443396 0.875
285 AV2 0.443396 0.814815
286 NEC 0.443299 0.746835
287 SFD 0.442857 0.734694
288 FAD 0.442857 0.847059
289 FAS 0.442857 0.847059
290 O02 0.442308 0.821429
291 5AD 0.44186 0.701299
292 AVV 0.440367 0.821429
293 HAX 0.440298 0.863636
294 NJP 0.44 0.864198
295 V47 0.439252 0.759494
296 6IA 0.438095 0.855422
297 NDC 0.437956 0.821429
298 2MC 0.437956 0.826087
299 FYN 0.437037 0.883721
300 3KK 0.437037 0.863636
301 4TA 0.436508 0.784091
302 P5F 0.436242 0.820225
303 NO7 0.435185 0.851852
304 COA FLC 0.435115 0.872093
305 1HE 0.434783 0.844444
306 KGJ 0.434783 0.808511
307 K3K 0.434783 0.756098
308 COK 0.433824 0.863636
309 YZS 0.433824 0.783505
310 SOP 0.433824 0.863636
311 MCD 0.433824 0.885057
312 CA6 0.433824 0.783505
313 KGP 0.433824 0.783505
314 OVE 0.43299 0.82716
315 62X 0.432432 0.727273
316 NZQ 0.432 0.833333
317 SO5 0.431655 0.793814
318 LCV 0.431655 0.793814
319 COO 0.431655 0.863636
320 NWQ 0.431579 0.717949
321 MHZ 0.431373 0.7
322 LQJ 0.431034 0.860759
323 1VU 0.430657 0.853933
324 NMX 0.430657 0.817204
325 CO6 0.430657 0.863636
326 CMC 0.430657 0.885057
327 62F 0.430556 0.857143
328 F2N 0.430464 0.791209
329 71V 0.43 0.809524
330 K15 0.428571 0.704545
331 ODP 0.428571 0.833333
332 MC4 0.428571 0.817204
333 4YB 0.428571 0.741935
334 QXG 0.428571 0.736264
335 A6D 0.428571 0.666667
336 FAY 0.427586 0.835294
337 CAJ 0.427536 0.885057
338 SCD 0.427536 0.905882
339 K3E 0.42735 0.746988
340 QXP 0.427273 0.744444
341 DAT 0.427184 0.804878
342 1GZ 0.425532 0.853933
343 KGA 0.425532 0.819149
344 7L1 0.425373 0.853933
345 R2V 0.424779 0.744444
346 RFL 0.424658 0.83908
347 DTP 0.424528 0.804878
348 MLC 0.42446 0.885057
349 BCO 0.42446 0.863636
350 IVC 0.42446 0.873563
351 3HC 0.42446 0.873563
352 A1S 0.42446 0.863636
353 NDP 0.424 0.843373
354 9JJ 0.422819 0.813953
355 8Q2 0.422764 0.734043
356 Y3J 0.422222 0.6625
357 CAA 0.421429 0.873563
358 YE1 0.421429 0.873563
359 MCA 0.421429 0.875
360 AMZ 0.421053 0.835443
361 C2R 0.421053 0.848101
362 SXZ 0.421053 0.77381
363 TXP 0.420635 0.843373
364 AAT 0.420561 0.670455
365 GRA 0.41958 0.885057
366 HXC 0.41958 0.844444
367 APU 0.419355 0.841463
368 NVA 2AD 0.419048 0.780488
369 YXS 0.41844 0.783505
370 YXR 0.41844 0.783505
371 2CP 0.41844 0.875
372 SCA 0.41844 0.885057
373 DAL FAD PER 0.418301 0.765957
374 GGZ 0.418182 0.758621
375 PGS 0.417476 0.788235
376 PO4 PO4 A A A A PO4 0.415929 0.822785
377 COF 0.415493 0.844444
378 COW 0.415493 0.853933
379 KFV 0.415493 0.791667
380 2KQ 0.415493 0.865169
381 BYC 0.415493 0.863636
382 IRC 0.415493 0.873563
383 CA8 0.415493 0.783505
384 3CP 0.415493 0.885057
385 HGG 0.415493 0.885057
386 N01 0.415385 0.873418
387 V1N 0.415254 0.860759
388 6C6 0.415094 0.785714
389 WCA 0.414966 0.844444
390 NA0 0.414815 0.875
391 649 0.414634 0.708333
392 N5O 0.414141 0.740741
393 1CZ 0.413793 0.875
394 CO8 0.413793 0.844444
395 2NE 0.413793 0.844444
396 2VA 0.413462 0.844156
397 NPW 0.412698 0.813953
398 BCA 0.412587 0.853933
399 4CA 0.412587 0.853933
400 FAQ 0.412587 0.863636
401 3NZ 0.412281 0.780488
402 CO7 0.411348 0.863636
403 DCC 0.410959 0.844444
404 MFK 0.410959 0.844444
405 UCC 0.410959 0.844444
406 MYA 0.410959 0.844444
407 5F9 0.410959 0.844444
408 ST9 0.410959 0.844444
409 OZP 0.409836 0.709302
410 CNV FAD 0.409396 0.771739
411 FA9 0.409091 0.858824
412 K2R 0.408696 0.82716
413 Z5A 0.407407 0.758242
414 N6P 0.40708 0.810127
415 K2H 0.40708 0.73494
416 TGC 0.406897 0.875
417 DAK 0.406667 0.835165
418 N5A 0.405941 0.716049
419 D3Y 0.405405 0.765432
420 KB1 0.405172 0.681818
421 SLU 0.40458 0.731183
422 7D7 0.404494 0.7
423 S0N 0.40411 0.885057
424 CIC 0.40411 0.885057
425 N9V 0.40411 0.875
426 FAJ 0.403846 0.848837
427 XNP 0.403101 0.802326
428 4KX 0.402685 0.835165
429 VRT 0.401869 0.790123
430 SO8 0.401869 0.833333
431 6K6 0.401786 0.848101
432 BUA COA 0.401408 0.852273
433 NAD CJ3 0.401361 0.769231
434 0FQ 0.401361 0.863636
435 4CO 0.401361 0.853933
436 HFQ 0.4 0.844444
437 K2K 0.4 0.697674
438 DA 0.4 0.780488
439 D5M 0.4 0.780488
Similar Ligands (3D)
Ligand no: 1; Ligand: PAJ; Similar ligands found: 2
No: Ligand Similarity coefficient
1 MSP 0.8852
2 MOD 0.8655
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X3F; Ligand: APC; 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: 2x3f.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2X3F; Ligand: APC; 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: 2x3f.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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