Receptor
PDB id Resolution Class Description Source Keywords
5U0Y 1.88 Å EC: 2.5.1.15 E. COLI DIHYDROPTEROATE SYNTHASE COMPLEXED WITH AN 8-MERCAPT DERIVATIVE: [(2-AMINO-6-OXO-6,9-DIHYDRO-1H-PURIN-8-YL)SULFAA CID ESCHERICHIA COLI O6:H1 (STRAIN CFT073 700928 / UPEC) E. COLI DHPS COMPLEX PTERIN SITE TRANSFERASE-TRANSFERASEINHIBITOR COMPLEX
Ref.: 8-MERCAPTOGUANINE DERIVATIVES AS INHIBITORS OF DIHYDROPTEROATE SYNTHASE. CHEMISTRY V. 24 1922 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7PJ A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
241.227 C7 H7 N5 O3 S C(C(=...
EDO A:302;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AJ0 2 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E. COLI DIHYDROPTE SYNTHASE ESCHERICHIA COLI ANTIBIOTIC RESISTANCE TRANSFERASE FOLATE BIOSYNTHESIS S
Ref.: CRYSTAL STRUCTURE OF THE ANTI-BACTERIAL SULFONAMIDE TARGET DIHYDROPTEROATE SYNTHASE. NAT.STRUCT.BIOL. V. 4 490 1997
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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 3TYZ - PAB C7 H7 N O2 c1cc(ccc1C....
15 3TZF - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
16 5JQ9 - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
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: 7PJ; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 7PJ 1 1
2 7PS 0.701754 0.875
3 YH1 0.625 0.873016
4 5RZ 0.597015 0.820895
5 YH5 0.588235 0.850746
6 YH3 0.56338 0.859375
7 X6L 0.547945 0.859375
8 5RX 0.522388 0.787879
9 5RU 0.5 0.776119
10 YH2 0.5 0.825397
11 7PV 0.492958 0.696203
12 B55 0.473684 0.816667
13 7PM 0.472222 0.887097
14 5RY 0.466667 0.764706
15 8IG 0.448276 0.676923
16 8Y7 0.411765 0.84058
Similar Ligands (3D)
Ligand no: 1; Ligand: 7PJ; Similar ligands found: 329
No: Ligand Similarity coefficient
1 HBI 0.9596
2 7AP 0.9432
3 BIO 0.9432
4 3D3 0.9428
5 GO8 0.9407
6 MPU 0.9393
7 NEU 0.9384
8 4AB 0.9383
9 H2B 0.9356
10 BDI 0.9348
11 ZEA 0.9346
12 0J5 0.9318
13 P1J 0.9294
14 MUX 0.9261
15 ZIP 0.9250
16 Z25 0.9239
17 ZSP 0.9235
18 RE4 0.9224
19 I2E 0.9211
20 H4B 0.9210
21 NPX 0.9210
22 KF5 0.9207
23 NAL 0.9196
24 0J4 0.9192
25 HA6 0.9187
26 EMU 0.9168
27 A4V 0.9144
28 2K8 0.9141
29 NEO 0.9139
30 6N4 0.9139
31 5VU 0.9137
32 PMM 0.9137
33 RSV 0.9133
34 AC2 0.9116
35 X0T 0.9113
36 TRP 0.9112
37 WA2 0.9107
38 N0Z 0.9099
39 NPS 0.9096
40 DHC 0.9096
41 B61 0.9094
42 EYJ 0.9091
43 H35 0.9087
44 MPP 0.9082
45 ONZ 0.9080
46 GZV 0.9074
47 4Z1 0.9072
48 KYN 0.9069
49 E9S 0.9069
50 AH9 0.9067
51 B5A 0.9066
52 ZW2 0.9062
53 C9M 0.9061
54 CG 0.9057
55 T1N 0.9052
56 AX5 0.9052
57 N18 0.9051
58 PLP 0.9048
59 CHQ 0.9048
60 NIY 0.9046
61 FER 0.9044
62 1Q4 0.9042
63 3XH 0.9040
64 4BX 0.9034
65 AP6 0.9034
66 G30 0.9032
67 2KU 0.9029
68 92O 0.9026
69 D1G 0.9017
70 HHS 0.9017
71 5WS 0.9011
72 4FE 0.9010
73 0J2 0.9007
74 GJK 0.9006
75 PLR 0.9006
76 UN9 0.9002
77 3N1 0.9002
78 CUH 0.9001
79 G6P 0.9000
80 9BF 0.8999
81 EYY 0.8990
82 4AU 0.8986
83 Q5M 0.8984
84 FSU 0.8983
85 2LW 0.8979
86 BC3 0.8973
87 DTE 0.8963
88 MD6 0.8956
89 ND5 0.8956
90 D9Z 0.8955
91 6Q3 0.8954
92 SYE 0.8954
93 PH2 0.8954
94 OLU 0.8953
95 IXG 0.8949
96 AEY 0.8943
97 YE6 0.8939
98 DBS 0.8938
99 QME 0.8935
100 0V7 0.8934
101 EYV 0.8930
102 EQA 0.8929
103 3AK 0.8929
104 4CN 0.8925
105 SCE 0.8925
106 N7I 0.8922
107 GJW 0.8922
108 IJ1 0.8920
109 0DF 0.8920
110 2FX 0.8919
111 TCR 0.8914
112 PMP 0.8912
113 GXG 0.8906
114 CMG 0.8904
115 CTE 0.8904
116 27K 0.8902
117 MBP 0.8901
118 IOP 0.8901
119 L21 0.8898
120 C09 0.8898
121 B52 0.8895
122 PE2 0.8894
123 HHR 0.8894
124 JXQ 0.8893
125 ZHA 0.8892
126 ZEZ 0.8891
127 M78 0.8891
128 BHS 0.8890
129 XI7 0.8889
130 GA2 0.8886
131 GNW 0.8882
132 3SU 0.8882
133 AX4 0.8878
134 S8G 0.8876
135 1AJ 0.8875
136 GHQ 0.8873
137 0HY 0.8870
138 5AD 0.8869
139 D2G 0.8862
140 N1E 0.8861
141 MUK 0.8860
142 0FR 0.8858
143 DX2 0.8855
144 D87 0.8855
145 STV 0.8855
146 WDW 0.8854
147 2L2 0.8854
148 ZEC 0.8853
149 C4E 0.8853
150 AMR 0.8852
151 K74 0.8851
152 D8Q 0.8851
153 6J5 0.8851
154 5ER 0.8847
155 9VQ 0.8841
156 ALJ 0.8841
157 DE7 0.8840
158 HMZ 0.8840
159 HHV 0.8840
160 536 0.8837
161 JXK 0.8837
162 IEE 0.8836
163 FF2 0.8836
164 EUH 0.8835
165 EAJ 0.8832
166 QUB 0.8832
167 TIA 0.8831
168 EV2 0.8828
169 531 0.8827
170 0OO 0.8826
171 2L1 0.8825
172 H4E 0.8822
173 3VX 0.8822
174 CC5 0.8821
175 5S9 0.8820
176 OA4 0.8819
177 78P 0.8817
178 MFZ 0.8817
179 Q0K 0.8817
180 5XL 0.8814
181 D80 0.8812
182 ALE 0.8808
183 XDE 0.8808
184 ARP 0.8808
185 EEK 0.8807
186 GB4 0.8805
187 KU1 0.8804
188 22T 0.8803
189 BSA 0.8802
190 535 0.8796
191 KP2 0.8794
192 BXS 0.8792
193 OCZ 0.8789
194 OA1 0.8789
195 E6Q 0.8789
196 EXP 0.8786
197 IOS 0.8782
198 DTR 0.8781
199 GI4 0.8780
200 P4T 0.8780
201 KMY 0.8778
202 6L6 0.8775
203 657 0.8774
204 DX6 0.8773
205 NAR 0.8769
206 B2E 0.8769
207 2QU 0.8769
208 KWV 0.8767
209 QBM 0.8764
210 4I8 0.8764
211 GI2 0.8762
212 2QV 0.8759
213 0QA 0.8759
214 6HP 0.8754
215 6HO 0.8754
216 ASE 0.8752
217 ITW 0.8752
218 HWH 0.8748
219 M9K 0.8747
220 12R 0.8746
221 N91 0.8741
222 PIQ 0.8740
223 WV7 0.8739
224 4UM 0.8737
225 UN4 0.8735
226 7MX 0.8734
227 NPA 0.8733
228 X04 0.8733
229 96Z 0.8733
230 5C1 0.8733
231 JYT 0.8733
232 EXL 0.8732
233 GOE 0.8730
234 JVD 0.8729
235 4R1 0.8729
236 Z17 0.8728
237 3N0 0.8727
238 ENG 0.8727
239 8YH 0.8726
240 00G 0.8725
241 1XF 0.8725
242 AJ1 0.8723
243 0XR 0.8722
244 FY8 0.8721
245 1ZC 0.8720
246 R4E 0.8714
247 WCU 0.8714
248 TIZ 0.8713
249 JY2 0.8713
250 NW1 0.8712
251 BG6 0.8711
252 4AF 0.8711
253 LJ4 0.8710
254 5M2 0.8710
255 5O6 0.8710
256 RVE 0.8710
257 4NR 0.8706
258 MS0 0.8706
259 JYE 0.8706
260 36M 0.8702
261 J1K 0.8702
262 BQ2 0.8700
263 1XS 0.8700
264 3IP 0.8699
265 FNT 0.8697
266 3TC 0.8696
267 EAE 0.8693
268 0LA 0.8693
269 YF3 0.8692
270 YZ9 0.8688
271 RKY 0.8687
272 AH6 0.8685
273 PXP 0.8685
274 R7T 0.8684
275 848 0.8683
276 W23 0.8682
277 3IB 0.8681
278 EN1 0.8677
279 1SF 0.8674
280 NFZ 0.8672
281 EV3 0.8671
282 5GV 0.8670
283 EGR 0.8669
284 JXT 0.8659
285 GJG 0.8657
286 APS 0.8657
287 ZYV 0.8654
288 4Z9 0.8652
289 J38 0.8652
290 5E5 0.8651
291 1HR 0.8650
292 RNK 0.8649
293 RPN 0.8648
294 RZH 0.8647
295 5WN 0.8646
296 B41 0.8646
297 GB5 0.8645
298 C0V 0.8640
299 1QP 0.8637
300 2P3 0.8637
301 JF5 0.8637
302 9KZ 0.8634
303 LTN 0.8633
304 5TO 0.8629
305 C0W 0.8626
306 6MW 0.8623
307 PNP 0.8619
308 KWB 0.8611
309 JCQ 0.8611
310 AUG 0.8609
311 FT6 0.8606
312 5O5 0.8606
313 78U 0.8605
314 6C5 0.8603
315 NK5 0.8596
316 41L 0.8592
317 A7H 0.8590
318 YIH 0.8586
319 IQW 0.8586
320 M01 0.8584
321 Q4G 0.8579
322 QNM 0.8560
323 XEV 0.8560
324 MDR 0.8554
325 3IL 0.8552
326 D3G 0.8538
327 SQM 0.8534
328 KPV 0.8531
329 P2L 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1AJ0; Ligand: PH2; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1aj0.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6JWS PT1 46.8085
2 6JWS PT1 46.8085
Pocket No.: 2; Query (leader) PDB : 1AJ0; Ligand: SAN; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 1aj0.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6JWS PT1 46.8085
2 6JWS PT1 46.8085
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