Receptor
PDB id Resolution Class Description Source Keywords
4ad6 1.85 Å EC: 2.7.6.3 SYNTHESIS AND SAR OF GUANINE BASED ANALOGUES FOR HPPK INHIBI STAPHYLOCOCCUS AUREUS TRANSFERASE SPR
Ref.: EXPLORING THE CHEMICAL SPACE AROUND 8-MERCAPTOGUANI ROUTE TO NEW INHIBITORS OF THE FOLATE BIOSYNTHESIS HPPK. PLOS ONE V. 8 59535 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GSY B:1159;
A:1159;
Valid;
Valid;
none;
none;
Kd = 16.7 uM
227.244 C7 H9 N5 O2 S C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ETR 1.32 Å EC: 2.7.6.3 S. AUREUS 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINAS COMPLEXED WITH AMPCPP AND INHIBITOR AT 1.32 ANGSTROM RESOLU STAPHYLOCOCCUS AUREUS INHIBITOR COMPLEX AMPCPP PYROPHOSPHOKINASE TRANSFERASE- TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE SELECTIVE BINDING OF INHIB 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE STAPHYLOCOCCUS AUREUS AND ESCHERICHIA COLI. J.MED.CHEM. V. 59 5248 2016
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4AD6 Kd = 16.7 uM GSY C7 H9 N5 O2 S C(CO)n1c2c....
2 5ETQ Kd = 0.33 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
3 5ETR Kd = 0.3 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
4 4CRJ Kd = 1.1 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
5 4CWB Kd = 0.81 uM X6L C19 H15 N5 O2 S c1ccc(cc1)....
6 5ETS Kd = 1.24 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
7 3QBC Kd = 10.8 uM B55 C5 H5 N5 O S c12c([nH]c....
8 5ETT Kd = 0.59 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
9 5ETV Kd = 0.57 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4AD6 Kd = 16.7 uM GSY C7 H9 N5 O2 S C(CO)n1c2c....
2 5ETQ Kd = 0.33 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
3 5ETR Kd = 0.3 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
4 4CRJ Kd = 1.1 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
5 4CWB Kd = 0.81 uM X6L C19 H15 N5 O2 S c1ccc(cc1)....
6 5ETS Kd = 1.24 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
7 3QBC Kd = 10.8 uM B55 C5 H5 N5 O S c12c([nH]c....
8 5ETT Kd = 0.59 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
9 5ETV Kd = 0.57 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
50% Homology Family (49)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3HD1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
2 5ETO Kd = 2.7 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
3 1HQ2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
4 3HT0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
5 4M5J Kd = 14.5 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
6 5ETP Kd = 0.7 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
7 1DY3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5ETM Kd = 3.9 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
9 3HSG - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
10 5ETN Kd = 4.3 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
11 4M5M Kd = 18 uM DX4 C5 H5 N5 S c1[nH]c2c(....
12 1EX8 Kd = 0.47 uM A4P C17 H24 N10 O17 P4 c1nc(c2c(n....
13 4M5H Kd = 29 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
14 1EQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 3UDE - J1B C26 H38 N12 O4 S CC1(C(=NC2....
16 1Q0N - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
17 1RU2 Kd = 0.32 uM APC C11 H18 N5 O12 P3 c1nc(c2c(n....
18 3UD5 - J1A C24 H32 N12 O4 S c1c(nc2c(n....
19 4M5K Kd = 5.9 uM YH3 C14 H13 N5 O2 S Cc1cccc(c1....
20 4M5G Kd = 9.7 uM YH1 C13 H11 N5 O2 S c1ccc(cc1)....
21 5ETK Kd = 1.5 uM 5RU C12 H10 F N5 O S c1ccc(c(c1....
22 3IP0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
23 3ILO - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
24 3HD2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
25 4M5N Kd = 7.5 uM YH7 C5 H5 N5 S C1=NC2=C(N....
26 1RB0 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
27 5ETL Kd = 23 uM 5RV C13 H10 N6 O S c1ccc(c(c1....
28 4M5I Kd = 6.7 uM YH6 C14 H13 N5 O2 S Cc1ccc(cc1....
29 4F7V Kd = 4.16 uM J1D C23 H30 N12 O8 S CC1(C(=NC2....
30 1RU1 Kd = 18 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
31 3KUH - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
32 7KDR Kd = 0.047 uM J1L C27 H36 N12 O9 S CC1(C(=NC2....
33 1F9H - PH2 C7 H9 N5 O2 C1C(=NC2=C....
34 3UDV Kd = 2.55 uM J1C C26 H36 N12 O5 S CC1(C(=NC2....
35 1RAO - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
36 7KDO ic50 = 0.38 uM H73 C27 H36 N12 O7 S CC1(C(=NC2....
37 1TMM Kd = 0.23 uM APC C11 H18 N5 O12 P3 c1nc(c2c(n....
38 4M5L Kd = 18.9 uM YH4 C14 H13 N5 O2 S Cc1ccccc1C....
39 2QX0 Kd = 0.78 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
40 1CBK - ROI C8 H11 N5 O2 CC1(C(=NC2....
41 4AD6 Kd = 16.7 uM GSY C7 H9 N5 O2 S C(CO)n1c2c....
42 5ETQ Kd = 0.33 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
43 5ETR Kd = 0.3 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
44 4CRJ Kd = 1.1 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
45 4CWB Kd = 0.81 uM X6L C19 H15 N5 O2 S c1ccc(cc1)....
46 5ETS Kd = 1.24 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
47 3QBC Kd = 10.8 uM B55 C5 H5 N5 O S c12c([nH]c....
48 5ETT Kd = 0.59 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
49 5ETV Kd = 0.57 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GSY; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GSY 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: GSY; Similar ligands found: 512
No: Ligand Similarity coefficient
1 9LI 0.9896
2 EV3 0.9590
3 PRF 0.9558
4 JXZ 0.9526
5 PQ0 0.9474
6 JYT 0.9438
7 JXW 0.9381
8 E7R 0.9368
9 JXN 0.9324
10 FLV 0.9317
11 JU2 0.9299
12 PQZ 0.9288
13 1KP 0.9288
14 2KA 0.9271
15 0W8 0.9264
16 JXK 0.9245
17 JYB 0.9233
18 2K8 0.9226
19 9R5 0.9223
20 GF4 0.9215
21 06B 0.9203
22 GT0 0.9184
23 PQK 0.9176
24 PH2 0.9175
25 XM5 0.9175
26 KW8 0.9147
27 PXL 0.9146
28 FXH 0.9145
29 SYA 0.9144
30 CLZ 0.9144
31 B62 0.9143
32 YKG 0.9137
33 3MG 0.9129
34 X0W 0.9125
35 BK9 0.9123
36 NDM 0.9123
37 8XQ 0.9121
38 TSS 0.9118
39 091 0.9106
40 TEP 0.9096
41 0LH 0.9092
42 NAG 0.9083
43 7FF 0.9080
44 NVU 0.9070
45 5WU 0.9067
46 MS0 0.9050
47 DQU 0.9043
48 FDB 0.9041
49 HQD 0.9040
50 RH1 0.9040
51 JYK 0.9040
52 ARP 0.9038
53 0FN 0.9035
54 ZB1 0.9032
55 0XT 0.9029
56 FDR 0.9029
57 7B3 0.9028
58 SYV 0.9023
59 8GK 0.9018
60 URC 0.9016
61 LTM 0.9010
62 GTV 0.9005
63 KWH 0.9004
64 4AV 0.8996
65 4TU 0.8995
66 6ME 0.8993
67 2ZQ 0.8989
68 NDG 0.8988
69 UEG 0.8986
70 6VD 0.8985
71 JXT 0.8983
72 B57 0.8983
73 8RK 0.8980
74 TSR 0.8979
75 7VJ 0.8975
76 SRO 0.8974
77 2EC 0.8968
78 JYW 0.8966
79 OA3 0.8965
80 4A5 0.8963
81 CTS 0.8962
82 HHR 0.8961
83 JHY 0.8960
84 67X 0.8959
85 M0Q 0.8959
86 3WA 0.8956
87 APS 0.8955
88 BCU 0.8953
89 MVL 0.8951
90 F1A 0.8951
91 MIG 0.8951
92 GDL 0.8950
93 P9T 0.8949
94 5RO 0.8948
95 TWO 0.8946
96 7VS 0.8945
97 DX3 0.8944
98 IAC 0.8943
99 6X9 0.8943
100 226 0.8939
101 MQB 0.8937
102 QX4 0.8937
103 TTY 0.8935
104 GO0 0.8935
105 LZ2 0.8935
106 I6G 0.8934
107 NGO 0.8933
108 8TX 0.8933
109 NLA 0.8930
110 5NS 0.8929
111 LT2 0.8928
112 44V 0.8928
113 7ZE 0.8927
114 PFB 0.8927
115 0P6 0.8926
116 GJS 0.8925
117 9KZ 0.8925
118 5WY 0.8924
119 209 0.8923
120 MAG 0.8923
121 CFF 0.8921
122 3GQ 0.8921
123 UQ 0.8921
124 BZJ 0.8919
125 OIA 0.8918
126 NBV 0.8918
127 GIM 0.8918
128 3Z8 0.8917
129 D3M 0.8917
130 4HC 0.8916
131 5NE 0.8913
132 GM7 0.8912
133 K32 0.8911
134 EPR 0.8909
135 2JK 0.8903
136 INE 0.8903
137 L8J 0.8900
138 9FL 0.8897
139 NGT 0.8896
140 NGW 0.8896
141 B0K 0.8896
142 VNL 0.8896
143 BM3 0.8895
144 PXM 0.8891
145 TVP 0.8890
146 GZ8 0.8888
147 1U6 0.8888
148 TXW 0.8888
149 7SX 0.8886
150 DIN 0.8885
151 VK3 0.8885
152 K17 0.8884
153 M0W 0.8884
154 ST1 0.8884
155 H33 0.8883
156 D07 0.8883
157 F2W 0.8882
158 5QY 0.8882
159 EGR 0.8882
160 HXX 0.8879
161 BDP 0.8879
162 4RU 0.8878
163 4VY 0.8876
164 MS9 0.8875
165 A7W 0.8872
166 IBM 0.8870
167 AZ9 0.8870
168 HBO 0.8869
169 92K 0.8866
170 Q24 0.8864
171 NTZ 0.8864
172 5VJ 0.8864
173 37T 0.8863
174 E1K 0.8863
175 4MU 0.8860
176 3PF 0.8858
177 HLZ 0.8858
178 QAT 0.8858
179 QAS 0.8856
180 LOG 0.8855
181 57O 0.8854
182 DBJ 0.8853
183 GXY 0.8853
184 36M 0.8852
185 CX4 0.8852
186 7ME 0.8852
187 ROI 0.8851
188 VOH 0.8851
189 3DM 0.8851
190 KGK 0.8851
191 0N7 0.8850
192 ODO 0.8848
193 J9W 0.8847
194 4AA 0.8846
195 K68 0.8843
196 AJV 0.8843
197 KJU 0.8843
198 680 0.8839
199 8S0 0.8839
200 CWJ 0.8838
201 2FY 0.8836
202 GJP 0.8835
203 44W 0.8835
204 DPZ 0.8833
205 BGC 0.8833
206 JP2 0.8833
207 28N 0.8831
208 LP8 0.8828
209 5WX 0.8825
210 NFM 0.8824
211 ICO 0.8822
212 GTZ 0.8822
213 YQA 0.8820
214 9UG 0.8820
215 AZ8 0.8819
216 PE0 0.8818
217 GLC 0.8817
218 NGA 0.8813
219 L1Q 0.8813
220 MEW 0.8812
221 LGC 0.8811
222 KP6 0.8809
223 KJY 0.8806
224 2MN 0.8805
225 N2I 0.8804
226 R9Y 0.8804
227 G5V 0.8804
228 EY7 0.8803
229 I3A 0.8802
230 A2G 0.8802
231 MRW 0.8801
232 Q6T 0.8801
233 GCV 0.8800
234 GC2 0.8798
235 M1Q 0.8796
236 FSW 0.8795
237 UFO 0.8795
238 4B0 0.8794
239 M1H 0.8792
240 G3F 0.8792
241 FE DB1 0.8788
242 7B4 0.8788
243 5GU 0.8788
244 AQO 0.8787
245 AJY 0.8786
246 SNG 0.8786
247 DNF 0.8786
248 VXX 0.8785
249 MT8 0.8784
250 H05 0.8783
251 NDH 0.8782
252 2J2 0.8781
253 F31 0.8780
254 7HQ 0.8779
255 KWQ 0.8777
256 S8A 0.8775
257 9MG 0.8774
258 RZH 0.8773
259 6RQ 0.8773
260 DNA 0.8773
261 ZON 0.8772
262 LCN 0.8772
263 9KT 0.8772
264 PHE 0.8772
265 8XL 0.8771
266 5RN 0.8771
267 JY2 0.8771
268 X05 0.8769
269 5GV 0.8769
270 5QX 0.8769
271 B5D 0.8768
272 12B 0.8768
273 GAL 0.8767
274 XQK 0.8766
275 EYA 0.8765
276 AVR 0.8763
277 M5K 0.8762
278 IOP 0.8759
279 TOF 0.8759
280 ST3 0.8759
281 RM1 0.8758
282 TIY 0.8758
283 BNT 0.8757
284 DIE 0.8756
285 B53 0.8756
286 EUG 0.8753
287 M5N 0.8753
288 LI6 0.8753
289 B55 0.8753
290 9BF 0.8752
291 C2Y 0.8752
292 8WO 0.8752
293 GCS 0.8750
294 AEZ 0.8749
295 FBT 0.8748
296 NOK 0.8748
297 GHM 0.8746
298 BPU 0.8743
299 L46 0.8743
300 KT7 0.8741
301 75K 0.8740
302 M6N 0.8740
303 PYQ 0.8740
304 MT5 0.8739
305 4ME 0.8738
306 RPQ 0.8737
307 X09 0.8736
308 NID 0.8736
309 NQ 0.8735
310 HNQ 0.8735
311 DCZ 0.8733
312 IOS 0.8733
313 GCW 0.8732
314 2FQ 0.8732
315 XQ0 0.8731
316 DJN 0.8731
317 94B 0.8730
318 K66 0.8730
319 UAN 0.8727
320 EJZ 0.8727
321 KFH 0.8726
322 B60 0.8725
323 ALL 0.8724
324 3HA 0.8724
325 SE2 0.8723
326 SHG 0.8722
327 M3Q 0.8722
328 JBQ 0.8721
329 L7T 0.8721
330 8IG 0.8721
331 ASO 0.8721
332 FA0 0.8720
333 J5I 0.8719
334 E7S 0.8719
335 RXA 0.8718
336 582 0.8718
337 FOT 0.8717
338 KBG 0.8716
339 4KL 0.8716
340 G3E 0.8713
341 IPB 0.8712
342 GNM 0.8712
343 XDE 0.8711
344 ZYR 0.8711
345 NOJ 0.8710
346 BA5 0.8710
347 XHP 0.8709
348 AJ2 0.8709
349 QX2 0.8708
350 948 0.8708
351 5JL 0.8708
352 3F0 0.8707
353 QMS 0.8707
354 ZVO 0.8706
355 MO8 0.8706
356 BHA 0.8705
357 5NU 0.8703
358 BTY 0.8699
359 SXS 0.8699
360 DOB 0.8698
361 F95 0.8698
362 G2F 0.8698
363 5CU 0.8697
364 61M 0.8695
365 1LQ 0.8695
366 IFL 0.8694
367 ES7 0.8694
368 LSA 0.8693
369 4M0 0.8693
370 3M0 0.8692
371 92P 0.8691
372 HHT 0.8691
373 8W9 0.8690
374 2LY 0.8690
375 DHY 0.8690
376 DBH 0.8689
377 7MX 0.8689
378 D48 0.8689
379 MHK 0.8688
380 MQG 0.8688
381 NOY 0.8687
382 KJ5 0.8687
383 ST2 0.8687
384 ZZZ 0.8686
385 2SX 0.8686
386 5JQ 0.8686
387 GZQ 0.8684
388 JUG 0.8681
389 DHQ 0.8678
390 32X 0.8677
391 HKD 0.8677
392 EYM 0.8676
393 SWA 0.8675
394 30G 0.8675
395 GCU 0.8672
396 2CZ 0.8672
397 AC2 0.8671
398 XJE 0.8670
399 PA1 0.8670
400 7W4 0.8670
401 URI 0.8670
402 K3Q 0.8669
403 ADZ 0.8668
404 ISN 0.8668
405 5WV 0.8667
406 TNX 0.8664
407 KKN 0.8664
408 TBS 0.8663
409 M3S 0.8661
410 Q71 0.8661
411 86L 0.8660
412 CSN 0.8660
413 28S 0.8660
414 GCB 0.8658
415 Q7A 0.8657
416 S24 0.8656
417 APZ 0.8656
418 XAZ 0.8655
419 G1O 0.8655
420 G1P 0.8655
421 E35 0.8655
422 15E 0.8654
423 8ZE 0.8654
424 E7Z 0.8652
425 9DG 0.8651
426 K82 0.8651
427 DMD 0.8649
428 27B 0.8648
429 5OF 0.8647
430 TTL 0.8645
431 DK1 0.8644
432 GNL 0.8644
433 H5B 0.8642
434 BEA 0.8642
435 MUA 0.8641
436 NSG 0.8641
437 9PY 0.8636
438 CKA 0.8634
439 K22 0.8632
440 82I 0.8631
441 EVA 0.8630
442 PMP 0.8629
443 6E8 0.8628
444 1HN 0.8626
445 CTL 0.8626
446 0FO 0.8626
447 5VL 0.8626
448 DRL 0.8625
449 PFL 0.8625
450 XEN 0.8624
451 MR1 0.8623
452 7CT 0.8621
453 ASC 0.8620
454 JG8 0.8620
455 2D3 0.8619
456 549 0.8617
457 XXP 0.8617
458 BMA 0.8614
459 BIO 0.8613
460 4NC 0.8612
461 XAN 0.8611
462 42C 0.8610
463 QPR 0.8609
464 12T 0.8609
465 HMH 0.8607
466 HDH 0.8607
467 GUN 0.8606
468 790 0.8600
469 E3D 0.8600
470 L99 0.8599
471 R8Y 0.8598
472 DX1 0.8597
473 1Z8 0.8596
474 PHH 0.8596
475 KUF 0.8593
476 PLP 0.8593
477 WUB 0.8592
478 KIF 0.8591
479 OTW 0.8588
480 AA 0.8587
481 24B 0.8587
482 5GL 0.8586
483 S3B 0.8585
484 1QP 0.8585
485 QBK 0.8584
486 0FK 0.8581
487 KYA 0.8578
488 X11 0.8573
489 AIN 0.8571
490 3RI 0.8571
491 BNX 0.8569
492 SR4 0.8569
493 OTD 0.8569
494 L1O 0.8568
495 MVN 0.8566
496 LDR 0.8561
497 7M6 0.8559
498 GO1 0.8557
499 PEY 0.8554
500 UNC 0.8551
501 X8D 0.8550
502 BBK 0.8549
503 MAN 0.8548
504 329 0.8548
505 4AN 0.8546
506 7MK 0.8539
507 39A 0.8539
508 7AP 0.8528
509 WOO 0.8528
510 9AP 0.8524
511 3J8 0.8522
512 0J5 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ETR; 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: 5etr.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5ETR; Ligand: 5RW; 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: 5etr.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5ETR; Ligand: APC; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 5etr.bio2) has 70 residues
No: Leader PDB Ligand Sequence Similarity
1 4PZV J1D 44.0994
Pocket No.: 4; Query (leader) PDB : 5ETR; Ligand: 5RW; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 5etr.bio2) has 70 residues
No: Leader PDB Ligand Sequence Similarity
1 4PZV J1D 44.0994
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