Receptor
PDB id Resolution Class Description Source Keywords
5V7A 2.35 Å EC: 2.5.1.15 E. COLI DIHYDROPTEROATE SYNTHASE COMPLEXED WITH AN 8-MERCAPT DERIVATIVE: 2-((2-AMINO-9-METHYL-6-OXO-6,9-DIHYDRO-1H-PURINT HIO)ACETIC ACID 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
8Y7 B:302;
A:301;
Valid;
Valid;
none;
none;
submit data
255.254 C8 H9 N5 O3 S Cn1c2...
CL B:301;
Invalid;
none;
submit data
35.453 Cl [Cl-]
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: 8Y7; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 8Y7 1 1
2 8Y4 0.608696 0.9
3 7PJ 0.411765 0.84058
Similar Ligands (3D)
Ligand no: 1; Ligand: 8Y7; Similar ligands found: 301
No: Ligand Similarity coefficient
1 BIO 0.9583
2 HBI 0.9549
3 7PS 0.9529
4 Z25 0.9509
5 PMM 0.9437
6 7AP 0.9378
7 B61 0.9360
8 NEU 0.9345
9 0J5 0.9336
10 MPU 0.9333
11 4AB 0.9332
12 H2B 0.9331
13 AC2 0.9261
14 B52 0.9260
15 H4B 0.9255
16 0J4 0.9234
17 CHQ 0.9228
18 ZSP 0.9226
19 DTE 0.9207
20 3D3 0.9204
21 AP6 0.9201
22 CTE 0.9198
23 NEO 0.9167
24 1Q4 0.9164
25 3N1 0.9140
26 GO8 0.9134
27 P1J 0.9132
28 N0Z 0.9121
29 NPS 0.9110
30 52F 0.9102
31 NPX 0.9097
32 ZEA 0.9092
33 K74 0.9089
34 OA4 0.9089
35 CG 0.9088
36 PE2 0.9083
37 0J2 0.9078
38 JY2 0.9075
39 JYK 0.9066
40 ONZ 0.9060
41 JXT 0.9044
42 7MX 0.9044
43 BDI 0.9042
44 B56 0.9039
45 JYE 0.9031
46 DX2 0.9028
47 JYT 0.9027
48 ZIP 0.9027
49 MS0 0.9021
50 EYY 0.9014
51 2K8 0.9013
52 X0T 0.9009
53 PH2 0.9006
54 M9K 0.9002
55 HHS 0.9001
56 JXK 0.8999
57 HA6 0.8998
58 Q5M 0.8997
59 RSV 0.8994
60 JYW 0.8993
61 E6Q 0.8993
62 BC3 0.8990
63 AMR 0.8989
64 N18 0.8988
65 MFZ 0.8987
66 3GX 0.8985
67 0HY 0.8984
68 B5A 0.8980
69 HHR 0.8978
70 EV2 0.8977
71 Z17 0.8960
72 TRP 0.8960
73 R4E 0.8959
74 92O 0.8954
75 2L2 0.8951
76 GJK 0.8950
77 3SU 0.8950
78 UQ1 0.8940
79 D64 0.8940
80 Q0K 0.8935
81 KP2 0.8932
82 X04 0.8923
83 KLV 0.8923
84 5XL 0.8920
85 5V7 0.8919
86 GA2 0.8918
87 EYJ 0.8915
88 I2E 0.8913
89 BHS 0.8912
90 GZV 0.8911
91 T1N 0.8908
92 BG6 0.8908
93 5NN 0.8906
94 5VU 0.8906
95 MD6 0.8904
96 2GQ 0.8901
97 AX5 0.8900
98 6HP 0.8899
99 4BX 0.8898
100 G6P 0.8893
101 C9M 0.8893
102 9BF 0.8892
103 NPL 0.8889
104 LZB 0.8888
105 GNR 0.8886
106 5XK 0.8886
107 EMU 0.8885
108 H35 0.8885
109 22T 0.8884
110 FSU 0.8884
111 6N4 0.8883
112 535 0.8883
113 B2E 0.8873
114 UN9 0.8873
115 5WT 0.8872
116 MPP 0.8871
117 NAL 0.8867
118 IXG 0.8867
119 5AD 0.8866
120 E9S 0.8862
121 KF5 0.8861
122 96U 0.8855
123 M1D 0.8853
124 RE4 0.8849
125 JXQ 0.8849
126 SYE 0.8848
127 GJW 0.8847
128 CX4 0.8844
129 2QV 0.8839
130 EAE 0.8838
131 M78 0.8836
132 NIY 0.8835
133 8HG 0.8827
134 BB4 0.8825
135 GI4 0.8822
136 IOP 0.8820
137 PIQ 0.8820
138 GHQ 0.8812
139 5WS 0.8811
140 G30 0.8809
141 JXZ 0.8806
142 EUH 0.8805
143 PLP 0.8803
144 ZHA 0.8803
145 ALJ 0.8802
146 DE7 0.8796
147 LP8 0.8796
148 3JN 0.8794
149 M3W 0.8791
150 BSA 0.8790
151 9KZ 0.8790
152 EYM 0.8788
153 HWH 0.8786
154 4R1 0.8785
155 64F 0.8785
156 DX6 0.8784
157 4NR 0.8784
158 SCE 0.8779
159 YZ9 0.8779
160 E7R 0.8775
161 F5C 0.8775
162 4AU 0.8775
163 DBS 0.8774
164 KMY 0.8774
165 RZH 0.8773
166 EYV 0.8773
167 D1G 0.8773
168 0FK 0.8771
169 M3F 0.8771
170 TCR 0.8771
171 GTV 0.8767
172 96Z 0.8762
173 AX4 0.8762
174 DXK 0.8762
175 1V4 0.8761
176 OCZ 0.8759
177 4VS 0.8759
178 AJ1 0.8759
179 L07 0.8758
180 0QA 0.8758
181 3XH 0.8758
182 30A 0.8756
183 AUG 0.8756
184 0DF 0.8756
185 M3Q 0.8755
186 L21 0.8753
187 DTR 0.8750
188 5ER 0.8748
189 2QU 0.8747
190 FF2 0.8746
191 WA2 0.8743
192 APS 0.8743
193 4B0 0.8739
194 QNM 0.8735
195 JA3 0.8734
196 W23 0.8733
197 AUE 0.8731
198 22L 0.8730
199 AEY 0.8728
200 NPA 0.8727
201 N1E 0.8725
202 CC5 0.8725
203 AXX 0.8725
204 EGR 0.8725
205 FT6 0.8722
206 35K 0.8721
207 IQW 0.8716
208 JXW 0.8715
209 QMS 0.8715
210 GI2 0.8713
211 D87 0.8712
212 5M2 0.8712
213 B0K 0.8711
214 PMP 0.8710
215 RVE 0.8710
216 1AJ 0.8709
217 ARP 0.8709
218 ASE 0.8704
219 YKG 0.8701
220 2L1 0.8695
221 78P 0.8687
222 28S 0.8686
223 ITW 0.8683
224 KU1 0.8681
225 MUX 0.8680
226 BZM 0.8680
227 ADL 0.8676
228 ZEZ 0.8673
229 3TV 0.8672
230 69K 0.8671
231 GNG 0.8671
232 6XC 0.8670
233 YE7 0.8668
234 1QV 0.8668
235 8EQ 0.8668
236 C09 0.8665
237 F91 0.8659
238 ML1 0.8658
239 N7I 0.8656
240 MW5 0.8654
241 PXP 0.8654
242 EYA 0.8654
243 3VX 0.8652
244 LTN 0.8651
245 1CE 0.8649
246 6Q3 0.8647
247 657 0.8641
248 8RK 0.8641
249 LIG 0.8640
250 MDR 0.8639
251 N91 0.8638
252 3IB 0.8637
253 0LA 0.8634
254 4HG 0.8634
255 D2G 0.8633
256 5WU 0.8633
257 1XF 0.8631
258 GOE 0.8631
259 1V3 0.8630
260 5WN 0.8628
261 QUB 0.8626
262 JHY 0.8625
263 GXG 0.8625
264 64E 0.8623
265 EV3 0.8618
266 E9L 0.8618
267 RKY 0.8616
268 ESJ 0.8615
269 QIF 0.8613
270 1QP 0.8612
271 WV7 0.8607
272 JWS 0.8605
273 H4E 0.8603
274 4I8 0.8602
275 YE6 0.8599
276 4Z9 0.8599
277 7L4 0.8599
278 CPW 0.8599
279 27K 0.8595
280 EY7 0.8591
281 D80 0.8588
282 ALE 0.8586
283 M6P 0.8585
284 B4L 0.8575
285 LVY 0.8574
286 TXW 0.8573
287 NQH 0.8573
288 MN QAY 0.8572
289 IM5 0.8569
290 8YH 0.8568
291 OAQ 0.8567
292 4KR 0.8564
293 JO5 0.8557
294 0FR 0.8553
295 KOM 0.8553
296 DIH 0.8553
297 5EZ 0.8546
298 9JH 0.8542
299 MUR 0.8534
300 3IL 0.8526
301 5C1 0.8523
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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