Receptor
PDB id Resolution Class Description Source Keywords
4DAF 2.5 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 19 BACILLUS ANTHRACIS TIM BARREL DHPS INHIBITOR TRANSFERASE PABA DHPP TRANSFETRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF NOVEL PYRIMIDO[4,5-C]PYRI DERIVATIVES AS DIHYDROPTEROATE SYNTHASE INHIBITORS INCREASED AFFINITY. CHEMMEDCHEM V. 7 861 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0J4 A:301;
B:301;
 Valid;
Valid;
 none;
none;
 Kd = 0.076 uM
251.199 C9 H9 N5 O4 C[C@H...
SO4 A:302;
A:303;
A:304;
A:305;
B:302;
B:303;
B:304;
B:305;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 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: 0J4; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 0J4 1 1
2 0J2 0.633333 0.921875
3 0HY 0.553846 0.865672
4 0J5 0.483871 0.90625
5 Z25 0.461538 0.878788
6 B52 0.441176 0.890625
Similar Ligands (3D)
Ligand no: 1; Ligand: 0J4; Similar ligands found: 322
No: Ligand Similarity coefficient
1 HBI 0.9659
2 H2B 0.9634
3 4AB 0.9633
4 H4B 0.9614
5 7AP 0.9581
6 BIO 0.9581
7 NEU 0.9485
8 NEO 0.9458
9 MPU 0.9442
10 H4B NO 0.9406
11 ZSP 0.9405
12 NPX 0.9367
13 3N1 0.9297
14 NPS 0.9281
15 B61 0.9276
16 8Y7 0.9234
17 BHS 0.9227
18 T1N 0.9211
19 2K8 0.9208
20 Z17 0.9207
21 7PJ 0.9192
22 0OK 0.9186
23 PMM 0.9139
24 RVE 0.9135
25 W23 0.9133
26 LP8 0.9130
27 JOB 0.9129
28 S0G 0.9088
29 N1E 0.9087
30 WS7 0.9084
31 NAG 0.9082
32 3UG 0.9082
33 NDG 0.9080
34 5WT 0.9079
35 Y0V 0.9077
36 9KZ 0.9072
37 HA6 0.9060
38 KMY 0.9058
39 GW3 0.9038
40 PH2 0.9037
41 92O 0.9036
42 HHR 0.9033
43 68A 0.9033
44 JO5 0.9031
45 6EL 0.9028
46 9H2 0.9020
47 CEG 0.9018
48 HHS 0.9015
49 MS0 0.9011
50 WS6 0.9009
51 3AK 0.9009
52 BNX 0.9005
53 X0T 0.9004
54 5AD 0.8998
55 PMP 0.8995
56 BA5 0.8990
57 GJP 0.8990
58 GDL 0.8979
59 OA4 0.8978
60 V13 0.8975
61 FT6 0.8973
62 657 0.8972
63 5NS 0.8970
64 CC5 0.8968
65 ALR 0.8967
66 ZEC 0.8967
67 4RU 0.8960
68 DBS 0.8957
69 EV2 0.8952
70 SJK 0.8949
71 1QV 0.8939
72 OCZ 0.8937
73 27B 0.8932
74 AC2 0.8932
75 KP2 0.8932
76 1HN 0.8928
77 YZ9 0.8922
78 N2M 0.8918
79 3R4 0.8911
80 3Y7 0.8910
81 L3L 0.8904
82 PLP 0.8903
83 0GA 0.8903
84 M77 0.8899
85 S8A 0.8897
86 8DA 0.8896
87 N0Z 0.8891
88 E1K 0.8890
89 XYA 0.8888
90 MDR 0.8887
91 GNG 0.8885
92 6E8 0.8885
93 EF2 0.8884
94 TCR 0.8883
95 TRP 0.8883
96 3D1 0.8881
97 M3F 0.8877
98 2FD 0.8877
99 GI4 0.8876
100 FDR 0.8870
101 DX2 0.8869
102 EUE 0.8866
103 46M 0.8863
104 3AD 0.8862
105 0FK 0.8861
106 GNV 0.8860
107 TBN 0.8857
108 S0E 0.8853
109 CL9 0.8852
110 5FD 0.8852
111 NOS 0.8849
112 MQG 0.8849
113 DNA 0.8846
114 RH1 0.8846
115 MNS 0.8845
116 QMR 0.8845
117 EYY 0.8845
118 SG2 0.8841
119 WV7 0.8841
120 535 0.8841
121 ONZ 0.8841
122 FM1 0.8840
123 78P 0.8837
124 AP4 0.8837
125 5F1 0.8836
126 SYE 0.8834
127 1DA 0.8832
128 6MD 0.8830
129 EYM 0.8830
130 ADN 0.8830
131 A 0.8830
132 ARP 0.8829
133 GO8 0.8825
134 0FR 0.8825
135 3BH 0.8825
136 F4U 0.8824
137 P1J 0.8823
138 EUH 0.8820
139 KF5 0.8818
140 8NX 0.8816
141 Y70 0.8816
142 GEN 0.8814
143 PLP PMP 0.8811
144 FMC 0.8810
145 14Z 0.8810
146 4I5 0.8809
147 3GC 0.8808
148 AU8 0.8808
149 HNT 0.8804
150 X04 0.8804
151 3TV 0.8801
152 FF2 0.8799
153 SKF 0.8798
154 DY5 0.8796
155 22L 0.8795
156 LOG 0.8795
157 QME 0.8793
158 GNM 0.8792
159 FSU 0.8791
160 5V7 0.8789
161 7PS 0.8788
162 IMH 0.8787
163 B56 0.8784
164 WSD 0.8784
165 2L2 0.8782
166 E7R 0.8782
167 GF1 0.8782
168 AH9 0.8781
169 5I5 0.8778
170 EYV 0.8778
171 H5B 0.8773
172 FMB 0.8773
173 2O6 0.8770
174 5WK 0.8770
175 QMS 0.8770
176 4KL 0.8767
177 4I8 0.8762
178 FCW 0.8761
179 JTA 0.8761
180 MUR 0.8760
181 8OX 0.8759
182 5WS 0.8759
183 AUE 0.8758
184 2FA 0.8755
185 21D 0.8754
186 D9Z 0.8754
187 ZZZ 0.8752
188 AUG 0.8751
189 549 0.8750
190 0LA 0.8746
191 MPP 0.8746
192 IQ5 0.8745
193 BHQ 0.8745
194 7D7 0.8743
195 GMP 0.8742
196 344 0.8742
197 5GV 0.8740
198 EXD 0.8738
199 C93 0.8736
200 6CR 0.8735
201 F5C 0.8732
202 6ZW 0.8732
203 ADL 0.8732
204 NPA 0.8732
205 IL5 0.8731
206 DTE 0.8729
207 8W9 0.8727
208 5GT 0.8726
209 5CD 0.8726
210 9ZE 0.8723
211 2LB 0.8713
212 CHQ 0.8711
213 Q0K 0.8709
214 RZH 0.8704
215 3L1 0.8703
216 I4D 0.8700
217 YE6 0.8698
218 9R5 0.8697
219 6DH 0.8697
220 IOS 0.8696
221 CX6 0.8695
222 R18 0.8693
223 8HG 0.8693
224 4NR 0.8691
225 CSN 0.8689
226 4R1 0.8684
227 G30 0.8683
228 G6P 0.8679
229 MTP 0.8677
230 RAB 0.8675
231 3QI 0.8674
232 EYJ 0.8672
233 2L1 0.8671
234 MUX 0.8670
235 LZB 0.8670
236 428 0.8670
237 H52 0.8670
238 N4E 0.8669
239 AJ1 0.8669
240 092 0.8669
241 PIC 0.8668
242 CUH 0.8667
243 L1Q 0.8666
244 MAG 0.8666
245 YE7 0.8665
246 TXW 0.8663
247 4EU 0.8663
248 2KA 0.8663
249 CTE 0.8662
250 LZ2 0.8661
251 LVY 0.8661
252 27M 0.8660
253 6HP 0.8660
254 NLA 0.8660
255 E1N 0.8660
256 K68 0.8660
257 IAC 0.8658
258 FM2 0.8654
259 GC2 0.8654
260 MD6 0.8652
261 KWB 0.8651
262 1KX 0.8650
263 96Z 0.8649
264 I2E 0.8648
265 537 0.8646
266 RSV 0.8644
267 ARJ 0.8642
268 30G 0.8638
269 D1G 0.8636
270 THM 0.8635
271 D87 0.8635
272 AA 0.8634
273 5TY 0.8634
274 9BF 0.8627
275 DRG 0.8624
276 H35 0.8622
277 EQU 0.8616
278 NYJ 0.8615
279 IQW 0.8613
280 GNR 0.8613
281 54X 0.8612
282 P2L 0.8611
283 AKD 0.8611
284 15N 0.8609
285 ANF 0.8609
286 OAL 0.8606
287 CP7 0.8606
288 JF1 0.8605
289 P9E 0.8603
290 AJD 0.8600
291 CLZ 0.8600
292 A5K 0.8596
293 D2G 0.8590
294 BQ2 0.8585
295 BZJ 0.8583
296 PXP 0.8579
297 MAJ 0.8579
298 OQC 0.8576
299 ALX 0.8573
300 4B0 0.8572
301 ZYR 0.8572
302 9FH 0.8572
303 Q5M 0.8572
304 848 0.8571
305 44V 0.8570
306 AMR 0.8570
307 9UL 0.8566
308 C2M 0.8561
309 KYN 0.8560
310 OX2 0.8560
311 HJB 0.8556
312 3J8 0.8552
313 JF2 0.8551
314 2LW 0.8550
315 PYU 0.8549
316 XIF XYP 0.8539
317 51Y 0.8538
318 IOP 0.8538
319 AH6 0.8532
320 XYP XIF 0.8532
321 5NE 0.8528
322 Q8G 0.8515
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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