Receptor
PDB id Resolution Class Description Source Keywords
4NL1 2.3 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 11: (E) (TRIFLUOROMETHYL)BENZYL]-1-[4-(TRIFLUOROMETHYL)PHENYL]METHA BACILLUS ANTHRACIS TIM BARREL TIM BAREL TRANSFERASE PTERIN PABA TRANSFERASTRANSFERASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CHARACTERIZATION OF AN ALLOSTERI INHIBITORY SITE ON DIHYDROPTEROATE SYNTHASE. ACS CHEM.BIOL. V. 9 1294 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:305;
A:304;
B:303;
A:303;
B:304;
B:305;
A:302;
B:302;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
Z13 A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
331.256 C16 H11 F6 N c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H22 2.4 Å EC: 2.5.1.15 STRUCTURAL STUDIES OF PTERIN-BASED INHIBITORS OF DIHYDROPTER SYNTHASE BACILLUS ANTHRACIS STR. A2012 ANTHRACIS FOLATE BIOSYNTHESIS DIHYDROPTEROATE PTERINE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL STUDIES OF PTERIN-BASED INHIBITORS OF DIHYDROPTEROATE SYNTHASE. J.MED.CHEM. V. 53 166 2010
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4D8Z Kd = 0.51 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
2 4DB7 Kd = 0.273 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
3 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
4 4DAF Kd = 0.076 uM 0J4 C9 H9 N5 O4 C[C@H](C1=....
5 3H22 ic50 = 8 uM B53 C4 H5 N5 O2 C1(=C(N=C(....
6 4NIL - 2O8 C8 H6 F3 N O S c1cc(ccc1C....
7 1TX2 - 680 C5 H7 N5 O3 CNC1=C(C(=....
8 1TWW - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
9 3TYE - XHP C7 H7 N5 O C=C1CN=C2C....
10 3H2M ic50 = 215 uM B61 C11 H17 N5 O2 CC(C)(CC1=....
11 3H24 - B55 C5 H5 N5 O S c12c([nH]c....
12 3TYC - XHP C7 H7 N5 O C=C1CN=C2C....
13 3H2F ic50 = 86.7 uM B60 C7 H9 N5 O CN1CC=NC2=....
14 1TX0 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
15 3H21 ic50 = 19.8 uM B52 C10 H11 N5 O4 C[C@H](C1=....
16 4D9P ic50 = 145 uM Z17 C11 H13 N5 O4 C[C@H](CC(....
17 3H26 ic50 = 32.4 uM B56 C8 H9 N5 O3 CN1CC(=NC2....
18 3TYD - XHP C7 H7 N5 O C=C1CN=C2C....
19 4DAI Kd = 110 nM 0J5 C8 H7 N5 O4 C(C1=NNC2=....
20 4NHV - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
21 3H2N ic50 = 212.6 uM B62 C7 H11 N5 O C[C@@H]1CN....
22 4NL1 - Z13 C16 H11 F6 N c1cc(ccc1C....
23 3H23 ic50 = 19.3 uM B54 C14 H15 N5 O5 c1cc(ccc1C....
24 3H2A ic50 = 108.9 uM B57 C4 H5 N5 O3 C1(=C(N=C(....
25 4NIR - 6DH C11 H11 F3 N2 O c1cc2c(cc1....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4D8Z Kd = 0.51 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
2 4DB7 Kd = 0.273 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
3 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
4 4DAF Kd = 0.076 uM 0J4 C9 H9 N5 O4 C[C@H](C1=....
5 3H22 ic50 = 8 uM B53 C4 H5 N5 O2 C1(=C(N=C(....
6 4NIL - 2O8 C8 H6 F3 N O S c1cc(ccc1C....
7 1TX2 - 680 C5 H7 N5 O3 CNC1=C(C(=....
8 1TWW - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
9 3TYE - XHP C7 H7 N5 O C=C1CN=C2C....
10 3H2M ic50 = 215 uM B61 C11 H17 N5 O2 CC(C)(CC1=....
11 3H24 - B55 C5 H5 N5 O S c12c([nH]c....
12 3TYC - XHP C7 H7 N5 O C=C1CN=C2C....
13 3H2F ic50 = 86.7 uM B60 C7 H9 N5 O CN1CC=NC2=....
14 1TX0 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
15 3H21 ic50 = 19.8 uM B52 C10 H11 N5 O4 C[C@H](C1=....
16 4D9P ic50 = 145 uM Z17 C11 H13 N5 O4 C[C@H](CC(....
17 3H26 ic50 = 32.4 uM B56 C8 H9 N5 O3 CN1CC(=NC2....
18 3TYD - XHP C7 H7 N5 O C=C1CN=C2C....
19 4DAI Kd = 110 nM 0J5 C8 H7 N5 O4 C(C1=NNC2=....
20 4NHV - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
21 3H2N ic50 = 212.6 uM B62 C7 H11 N5 O C[C@@H]1CN....
22 4NL1 - Z13 C16 H11 F6 N c1cc(ccc1C....
23 3H23 ic50 = 19.3 uM B54 C14 H15 N5 O5 c1cc(ccc1C....
24 3H2A ic50 = 108.9 uM B57 C4 H5 N5 O3 C1(=C(N=C(....
25 4NIR - 6DH C11 H11 F3 N2 O c1cc2c(cc1....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1AJ0 - SAN C6 H8 N2 O2 S c1cc(ccc1N....
2 5U10 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
3 5U0W - 9MG C6 H7 N5 O Cn1cnc2c1n....
4 5U0V - 7VJ C5 H7 N5 O2 CNC1=C(C(=....
5 5U14 - 7PV C13 H14 N6 O3 S2 c1cc(ccc1C....
6 5U0Z - 7PM C13 H11 N5 O3 S c1ccc(cc1)....
7 5V7A - 8Y7 C8 H9 N5 O3 S Cn1c2c(nc1....
8 5U0Y - 7PJ C7 H7 N5 O3 S C(C(=O)O)S....
9 5V79 - 8Y4 C14 H14 N6 O2 S Cn1c2c(nc1....
10 5U13 - YH5 C14 H13 N5 O3 S COc1ccc(cc....
11 5U11 - 7PS C8 H10 N6 O2 S CNC(=O)CSc....
12 5U12 - 5RU C12 H10 F N5 O S c1ccc(c(c1....
13 1AJ2 - 2PH C7 H11 N5 O8 P2 C1C(=NC2=C....
14 4D8Z Kd = 0.51 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
15 4DB7 Kd = 0.273 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
16 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
17 4DAF Kd = 0.076 uM 0J4 C9 H9 N5 O4 C[C@H](C1=....
18 3H22 ic50 = 8 uM B53 C4 H5 N5 O2 C1(=C(N=C(....
19 4NIL - 2O8 C8 H6 F3 N O S c1cc(ccc1C....
20 1TX2 - 680 C5 H7 N5 O3 CNC1=C(C(=....
21 1TWW - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
22 3TYE - XHP C7 H7 N5 O C=C1CN=C2C....
23 3H2M ic50 = 215 uM B61 C11 H17 N5 O2 CC(C)(CC1=....
24 3H24 - B55 C5 H5 N5 O S c12c([nH]c....
25 3TYC - XHP C7 H7 N5 O C=C1CN=C2C....
26 3H2F ic50 = 86.7 uM B60 C7 H9 N5 O CN1CC=NC2=....
27 1TX0 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
28 3H21 ic50 = 19.8 uM B52 C10 H11 N5 O4 C[C@H](C1=....
29 4D9P ic50 = 145 uM Z17 C11 H13 N5 O4 C[C@H](CC(....
30 3H26 ic50 = 32.4 uM B56 C8 H9 N5 O3 CN1CC(=NC2....
31 3TYD - XHP C7 H7 N5 O C=C1CN=C2C....
32 4DAI Kd = 110 nM 0J5 C8 H7 N5 O4 C(C1=NNC2=....
33 4NHV - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
34 3H2N ic50 = 212.6 uM B62 C7 H11 N5 O C[C@@H]1CN....
35 4NL1 - Z13 C16 H11 F6 N c1cc(ccc1C....
36 3H23 ic50 = 19.3 uM B54 C14 H15 N5 O5 c1cc(ccc1C....
37 3H2A ic50 = 108.9 uM B57 C4 H5 N5 O3 C1(=C(N=C(....
38 4NIR - 6DH C11 H11 F3 N2 O c1cc2c(cc1....
39 1EYE - PMM C7 H8 N5 O5 P c1c(nc2c(n....
40 1AD4 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
41 6CLV - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
42 2VEG - PMM C7 H8 N5 O5 P c1c(nc2c(n....
43 3TYZ - PAB C7 H7 N O2 c1cc(ccc1C....
44 3TZF - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
45 5JQ9 - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
46 2Y5S - 78H C14 H14 N6 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: Z13; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 Z13 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: Z13; Similar ligands found: 369
No: Ligand Similarity coefficient
1 4JE 0.9838
2 ZYX 0.9835
3 AES 0.9827
4 4JC 0.9552
5 PNZ 0.9514
6 A7N 0.9502
7 BPN 0.9482
8 3W6 0.9461
9 3W3 0.9461
10 S7J 0.9448
11 4NM 0.9443
12 K4V 0.9430
13 FBF 0.9427
14 RNO 0.9418
15 AAN 0.9394
16 SNO 0.9389
17 AMH 0.9352
18 VD9 0.9346
19 E5X 0.9344
20 ST3 0.9335
21 3UF 0.9323
22 3AE 0.9309
23 3W8 0.9303
24 LR5 0.9289
25 1FD 0.9286
26 259 0.9277
27 M28 0.9245
28 AZM 0.9245
29 AM4 0.9226
30 4NZ 0.9207
31 M4S 0.9193
32 TSU 0.9193
33 L14 0.9190
34 4NB 0.9181
35 0F3 0.9178
36 FCR 0.9170
37 S7A 0.9158
38 54Z 0.9154
39 YI6 0.9153
40 S0E 0.9151
41 I3E 0.9146
42 ANN 0.9145
43 EZ1 0.9142
44 EYV 0.9141
45 L4K 0.9140
46 F4E 0.9131
47 MAJ 0.9127
48 12T 0.9120
49 UA5 0.9119
50 STX 0.9116
51 N4E 0.9112
52 LQ2 0.9110
53 4NP 0.9109
54 5LA 0.9097
55 PNP 0.9089
56 4NS 0.9081
57 8WO 0.9076
58 BCU 0.9073
59 SAN 0.9072
60 4MB 0.9071
61 88L 0.9055
62 ATX 0.9054
63 KBZ 0.9048
64 A5P 0.9048
65 N2I 0.9045
66 4CM 0.9042
67 2FX 0.9042
68 B15 0.9042
69 K82 0.9040
70 DVQ 0.9039
71 36E 0.9038
72 PZM 0.9038
73 EUE 0.9031
74 8ZE 0.9027
75 AMS 0.9019
76 6FZ 0.9013
77 9NB 0.9009
78 6KT 0.9008
79 SSC 0.9006
80 PPN 0.9000
81 BQ2 0.8998
82 86L 0.8997
83 2BG 0.8993
84 4J8 0.8993
85 IBP 0.8991
86 FBS 0.8990
87 F4K 0.8990
88 2O8 0.8989
89 428 0.8985
90 6N4 0.8983
91 E7S 0.8977
92 MSR 0.8976
93 9ZE 0.8976
94 Z82 0.8974
95 PHB 0.8968
96 5GT 0.8965
97 3VX 0.8963
98 I2E 0.8963
99 CPZ 0.8961
100 OHJ 0.8954
101 OQC 0.8953
102 SKF 0.8951
103 PAB 0.8951
104 AAS 0.8950
105 P9E 0.8949
106 BL0 0.8948
107 X0V 0.8948
108 0HN 0.8941
109 NF3 0.8940
110 R1P 0.8939
111 EVF 0.8936
112 XIY 0.8935
113 NPO 0.8933
114 J6W 0.8928
115 GJP 0.8926
116 JDN 0.8921
117 SN4 0.8919
118 6NT 0.8914
119 4BZ 0.8913
120 0HO 0.8911
121 4MA 0.8906
122 1F1 0.8905
123 2QC 0.8905
124 9R5 0.8902
125 JAW 0.8901
126 E4P 0.8896
127 BZ2 0.8894
128 3XR 0.8894
129 MR1 0.8894
130 ESP 0.8887
131 DZA 0.8884
132 DER 0.8881
133 B41 0.8879
134 3NY 0.8875
135 IFP 0.8869
136 PQK 0.8868
137 6NI 0.8868
138 3A9 0.8867
139 0JD 0.8867
140 EYJ 0.8859
141 NAG 0.8859
142 HNT 0.8857
143 2ZM 0.8857
144 A7H 0.8857
145 K97 0.8856
146 4HP 0.8854
147 GWM 0.8852
148 1SA 0.8852
149 36Y 0.8852
150 15N 0.8851
151 EE8 0.8851
152 4WL 0.8849
153 4P5 0.8849
154 LGT 0.8846
155 657 0.8845
156 5NI 0.8842
157 7MW 0.8842
158 36M 0.8839
159 GF4 0.8839
160 R5P 0.8838
161 ESX 0.8833
162 E1T 0.8832
163 KMY 0.8826
164 1OS 0.8826
165 N1E 0.8826
166 GO2 0.8824
167 IAC 0.8822
168 152 0.8821
169 4SX 0.8821
170 ST2 0.8820
171 PBZ 0.8820
172 3N1 0.8817
173 BHQ 0.8816
174 4FH 0.8816
175 1Y6 0.8815
176 5XC 0.8812
177 717 0.8810
178 OTR 0.8805
179 HBD 0.8802
180 2HU 0.8798
181 27B 0.8795
182 LLH 0.8795
183 LPK 0.8794
184 2O6 0.8791
185 DHI 0.8789
186 ARP 0.8788
187 TZF 0.8787
188 ICB 0.8786
189 4AF 0.8784
190 7O4 0.8784
191 EKZ 0.8783
192 UNJ 0.8781
193 N91 0.8777
194 4RU 0.8776
195 SLS 0.8775
196 ABI 0.8773
197 HIS 0.8772
198 4I8 0.8772
199 NOK 0.8770
200 TYL 0.8770
201 1L5 0.8769
202 1M2 0.8769
203 4BY 0.8767
204 2BX 0.8766
205 4BL 0.8766
206 OOG 0.8765
207 R9Y 0.8765
208 3ZB 0.8765
209 L15 0.8764
210 IOS 0.8763
211 HHH 0.8763
212 2A9 0.8762
213 D5X 0.8762
214 13P 0.8761
215 RHU 0.8760
216 795 0.8759
217 Y3L 0.8758
218 DXP 0.8757
219 94W 0.8757
220 RYV 0.8756
221 YZM 0.8756
222 CWJ 0.8755
223 AC6 0.8754
224 4ZA 0.8754
225 DEZ 0.8753
226 5WZ 0.8751
227 FIX 0.8746
228 GLY GLY GLY 0.8744
229 2FY 0.8744
230 4FA 0.8744
231 C53 0.8743
232 PHE 0.8742
233 PGH 0.8740
234 SNU 0.8740
235 SOR 0.8737
236 9BF 0.8736
237 3VS 0.8734
238 JB8 0.8734
239 5TT 0.8731
240 F9Y 0.8729
241 HDH 0.8726
242 ZEC 0.8726
243 VC3 0.8725
244 SYE 0.8724
245 3PG 0.8723
246 QIV 0.8721
247 PPY 0.8718
248 0NX 0.8718
249 YRL 0.8717
250 3HG 0.8716
251 1X4 0.8715
252 AEF 0.8714
253 NFM 0.8713
254 DOB 0.8712
255 9FL 0.8712
256 E79 0.8711
257 5XB 0.8711
258 4JQ 0.8710
259 PFL 0.8707
260 6HO 0.8707
261 CS2 0.8705
262 SRO 0.8705
263 TGX 0.8704
264 J9N 0.8704
265 IWT 0.8703
266 HC4 0.8702
267 APS 0.8701
268 X0U 0.8698
269 GVM 0.8697
270 C1M 0.8696
271 L1Q 0.8696
272 80G 0.8694
273 AEG 0.8694
274 EXD 0.8693
275 CSN 0.8692
276 5RP 0.8690
277 5SP 0.8689
278 LFC 0.8689
279 56D 0.8688
280 DE5 0.8688
281 174 0.8684
282 SEP 0.8682
283 FA0 0.8681
284 UFV 0.8680
285 MP5 0.8680
286 HIC 0.8679
287 DJN 0.8679
288 NDG 0.8678
289 GF1 0.8677
290 AN3 0.8676
291 ODO 0.8676
292 S24 0.8671
293 XCG 0.8671
294 4YO 0.8671
295 363 0.8670
296 Q07 0.8668
297 QMR 0.8664
298 FUD 0.8664
299 MAH 0.8664
300 YIE 0.8663
301 FF2 0.8662
302 4M0 0.8662
303 7VP 0.8658
304 LYS 0.8654
305 G3H 0.8651
306 FOC 0.8650
307 BHA 0.8649
308 RBJ 0.8648
309 DHB 0.8641
310 826 0.8640
311 TSS 0.8640
312 LNR 0.8639
313 TYE 0.8638
314 PPT 0.8637
315 5CU 0.8630
316 EUH 0.8629
317 0A1 0.8629
318 DHY 0.8627
319 DHM 0.8626
320 HHI 0.8621
321 PUE 0.8620
322 QBP 0.8619
323 449 0.8619
324 G3P 0.8617
325 GDL 0.8617
326 XXG 0.8616
327 J9Q 0.8615
328 HSO 0.8613
329 4NC 0.8611
330 42J 0.8609
331 NCT 0.8609
332 MS9 0.8607
333 8XL 0.8600
334 ES2 0.8594
335 CIR 0.8591
336 NGA 0.8591
337 M25 0.8590
338 61M 0.8586
339 S8A 0.8585
340 PH3 0.8584
341 6FB 0.8579
342 5GV 0.8579
343 GP9 0.8579
344 S7S 0.8578
345 0FN 0.8577
346 3R4 0.8570
347 1A5 0.8569
348 A5E 0.8566
349 BZJ 0.8566
350 1P8 0.8565
351 OW4 0.8565
352 129 0.8565
353 CIT 0.8563
354 8YH 0.8562
355 TXW 0.8562
356 ONH 0.8560
357 SG3 0.8552
358 KTJ 0.8549
359 258 0.8549
360 KW8 0.8549
361 LDP 0.8547
362 97T 0.8538
363 OVM 0.8533
364 XIZ 0.8531
365 15E 0.8530
366 A2G 0.8525
367 3C4 0.8524
368 5NU 0.8520
369 D2G 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H22; Ligand: B53; 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: 3h22.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3H22; Ligand: B53; 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: 3h22.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3H22; Ligand: B53; 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: 3h22.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3H22; Ligand: B53; 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: 3h22.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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