Receptor
PDB id Resolution Class Description Source Keywords
3H2M 2.31 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B61 A:901;
B:902;
 Valid;
Valid;
 none;
none;
 ic50 = 215 uM
251.285 C11 H17 N5 O2 CC(C)...
SO4 A:278;
A:279;
A:280;
A:281;
B:278;
B:279;
B:280;
B:281;
B:282;
B:283;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
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: B61; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 B61 1 1
2 B56 0.533333 0.802817
Similar Ligands (3D)
Ligand no: 1; Ligand: B61; Similar ligands found: 330
No: Ligand Similarity coefficient
1 HBI 0.9468
2 NEO 0.9390
3 0J5 0.9387
4 H4B 0.9380
5 BIO 0.9371
6 8Y7 0.9360
7 B52 0.9359
8 MPU 0.9317
9 KP2 0.9298
10 96R 0.9297
11 Z25 0.9294
12 0J4 0.9276
13 7AP 0.9272
14 NEU 0.9238
15 4AB 0.9232
16 AC2 0.9230
17 5NN 0.9226
18 R4E 0.9221
19 H2B 0.9218
20 5V7 0.9216
21 96U 0.9210
22 SYE 0.9208
23 M3F 0.9201
24 5WS 0.9185
25 Q0K 0.9184
26 EUH 0.9176
27 4KL 0.9167
28 BHS 0.9161
29 2GQ 0.9158
30 5WN 0.9146
31 1V4 0.9138
32 PMM 0.9138
33 ZSP 0.9137
34 LP8 0.9133
35 2K8 0.9129
36 G6P 0.9116
37 4NR 0.9112
38 3GX 0.9106
39 CHQ 0.9100
40 7PJ 0.9094
41 NYJ 0.9085
42 DX2 0.9076
43 5OF 0.9075
44 CX4 0.9073
45 M3W 0.9056
46 NPS 0.9051
47 1QV 0.9049
48 PH2 0.9047
49 HHS 0.9039
50 X04 0.9035
51 657 0.9034
52 ARP 0.9025
53 1Q4 0.9025
54 5AD 0.9023
55 IQW 0.9016
56 PE2 0.9015
57 Z17 0.9015
58 1V3 0.9013
59 5WT 0.9007
60 NPX 0.9002
61 PMP 0.9000
62 OA4 0.9000
63 AMR 0.8999
64 22T 0.8999
65 HHR 0.8993
66 PLP 0.8990
67 0J2 0.8978
68 UQ1 0.8977
69 F5C 0.8973
70 BA5 0.8966
71 ONZ 0.8962
72 WV7 0.8958
73 F40 0.8957
74 VT3 0.8956
75 X0T 0.8953
76 M78 0.8953
77 AP6 0.8952
78 4R1 0.8949
79 HA6 0.8943
80 8DA 0.8940
81 96Z 0.8937
82 MUX 0.8937
83 IQZ 0.8932
84 CDJ 0.8928
85 NPL 0.8926
86 LFN 0.8922
87 3N1 0.8920
88 BG6 0.8919
89 6HP 0.8914
90 QMS 0.8913
91 D80 0.8911
92 APQ 0.8906
93 XG1 0.8906
94 W8L 0.8901
95 NLA 0.8900
96 LZB 0.8899
97 GEN 0.8898
98 L07 0.8896
99 EYM 0.8895
100 PIQ 0.8893
101 GI4 0.8893
102 JXK 0.8892
103 CG 0.8891
104 KY3 0.8891
105 AJ1 0.8888
106 CTE 0.8888
107 AUG 0.8885
108 GA2 0.8881
109 EYA 0.8881
110 EXL 0.8875
111 3WJ 0.8869
112 QIF 0.8868
113 7PS 0.8866
114 3AK 0.8863
115 H2W 0.8859
116 JY2 0.8858
117 B2E 0.8858
118 RSV 0.8856
119 RVE 0.8855
120 KF5 0.8852
121 DXK 0.8851
122 CC5 0.8849
123 P4L 0.8848
124 6DQ 0.8847
125 LUM 0.8845
126 P0P 0.8845
127 BJ4 0.8844
128 3SU 0.8839
129 FT6 0.8839
130 TRP 0.8838
131 2QU 0.8838
132 DE7 0.8838
133 CP6 0.8837
134 Q5M 0.8836
135 LWS 0.8835
136 92O 0.8834
137 CX6 0.8833
138 HJB 0.8832
139 52F 0.8831
140 D87 0.8829
141 JYT 0.8829
142 0OK 0.8828
143 E9L 0.8825
144 T1N 0.8820
145 A73 0.8819
146 G1P 0.8818
147 WLH 0.8817
148 5XL 0.8816
149 EV2 0.8816
150 TQ3 0.8815
151 VUP 0.8808
152 KLV 0.8808
153 T6Z 0.8808
154 AUE 0.8808
155 3WL 0.8808
156 9KZ 0.8804
157 2QV 0.8804
158 NQH 0.8804
159 7L4 0.8803
160 9F8 0.8799
161 DTR 0.8798
162 YKG 0.8797
163 GNG 0.8797
164 E6Q 0.8796
165 0FR 0.8796
166 EST 0.8795
167 EAE 0.8794
168 1V1 0.8793
169 B5A 0.8791
170 M3Q 0.8790
171 7MX 0.8790
172 P1J 0.8789
173 5SJ 0.8789
174 NTF 0.8787
175 FER 0.8787
176 UAY 0.8785
177 EQU 0.8784
178 JTF 0.8783
179 C09 0.8783
180 GI2 0.8779
181 EYY 0.8777
182 IOS 0.8776
183 BIE 0.8774
184 JYK 0.8770
185 JXT 0.8770
186 C93 0.8765
187 TXW 0.8764
188 AQN 0.8759
189 AXX 0.8758
190 D64 0.8758
191 LTN 0.8756
192 ADL 0.8756
193 20D 0.8756
194 25F 0.8755
195 OSB 0.8755
196 FWD 0.8755
197 PXP 0.8754
198 2AN 0.8754
199 1DR 0.8753
200 NWD 0.8753
201 DT7 0.8752
202 L8J 0.8751
203 DFL 0.8748
204 EV3 0.8746
205 Q8G 0.8746
206 GI1 0.8744
207 5E5 0.8742
208 0LA 0.8741
209 YE7 0.8740
210 GLP 0.8740
211 YZ9 0.8739
212 COL 0.8738
213 DTE 0.8736
214 3L1 0.8734
215 KLK 0.8734
216 CUE 0.8733
217 5P3 0.8731
218 NAL 0.8730
219 RZH 0.8729
220 GTV 0.8728
221 IOP 0.8724
222 CPW 0.8724
223 3IL 0.8720
224 KOM 0.8720
225 OLU 0.8719
226 M6D 0.8719
227 1FE 0.8718
228 MFR 0.8718
229 TWB 0.8718
230 GT1 0.8716
231 EY7 0.8714
232 3F4 0.8711
233 B23 0.8708
234 RGK 0.8704
235 CL9 0.8703
236 6JO 0.8702
237 SGW 0.8701
238 EVO 0.8697
239 GO8 0.8695
240 MFZ 0.8692
241 GJK 0.8691
242 4FE 0.8689
243 C4E 0.8687
244 OTA 0.8685
245 JYE 0.8683
246 5I5 0.8681
247 8RK 0.8680
248 SZ5 0.8680
249 5WU 0.8678
250 NIF 0.8678
251 6XC 0.8674
252 M6P 0.8674
253 PLR 0.8673
254 M5H 0.8671
255 J3Z 0.8670
256 0DF 0.8670
257 372 0.8668
258 ALR 0.8668
259 JHY 0.8666
260 64F 0.8665
261 AJD 0.8665
262 NKI 0.8663
263 9BF 0.8662
264 NIY 0.8662
265 GNR 0.8658
266 N7I 0.8657
267 PVK 0.8654
268 5VU 0.8652
269 N0Z 0.8652
270 FNA 0.8650
271 1QP 0.8647
272 9CE 0.8646
273 4VS 0.8645
274 2FD 0.8643
275 A7H 0.8640
276 28S 0.8639
277 3TV 0.8636
278 GI3 0.8636
279 6QT 0.8635
280 4KR 0.8635
281 HNT 0.8634
282 PLP PMP 0.8633
283 S98 0.8632
284 QNM 0.8630
285 W23 0.8628
286 3JM 0.8627
287 Q8D 0.8626
288 DT9 0.8625
289 3LJ 0.8620
290 BC3 0.8617
291 6VW 0.8614
292 B41 0.8611
293 MDR 0.8611
294 D1G 0.8610
295 HFT 0.8607
296 OPA 0.8603
297 3WK 0.8602
298 PK3 0.8601
299 TQ4 0.8600
300 2UD 0.8598
301 4Z9 0.8598
302 PVQ 0.8597
303 ST1 0.8596
304 GB4 0.8594
305 BGP 0.8593
306 3JL 0.8592
307 CR1 0.8579
308 BQ2 0.8578
309 N1E 0.8576
310 N18 0.8574
311 3JC 0.8574
312 ZIP 0.8573
313 78P 0.8573
314 DDC 0.8572
315 NBV 0.8570
316 1HP 0.8567
317 H35 0.8567
318 5WW 0.8565
319 CGW 0.8564
320 4B0 0.8550
321 AKD 0.8545
322 L21 0.8543
323 PTS 0.8541
324 17M 0.8531
325 ESZ 0.8531
326 BB4 0.8530
327 3D8 0.8529
328 ASE 0.8521
329 K82 0.8513
330 EYJ 0.8511
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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