Receptor
PDB id Resolution Class Description Source Keywords
4DAI 2.5 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 23 BACILLUS ANTHRACIS PABA DHPP PTERIN DHPS INHIBITORS TIM BARREL TRANSFERASETRANSFERASE-TRANSFERASE 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
0J5 A:301;
B:301;
 Valid;
Valid;
 none;
none;
 Kd = 110 nM
237.172 C8 H7 N5 O4 C(C1=...
SO4 A:302;
A:303;
A:304;
A:305;
B:302;
B:303;
B:304;
B:305;
B:306;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 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: 0J5; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 0J5 1 1
2 Z25 0.660714 0.969231
3 0J2 0.5 0.924242
4 0J4 0.483871 0.90625
5 0HY 0.414286 0.842857
Similar Ligands (3D)
Ligand no: 1; Ligand: 0J5; Similar ligands found: 263
No: Ligand Similarity coefficient
1 7AP 0.9631
2 BIO 0.9599
3 HBI 0.9532
4 NEU 0.9498
5 B52 0.9495
6 MPU 0.9419
7 H2B 0.9417
8 B61 0.9387
9 4AB 0.9376
10 2K8 0.9365
11 8Y7 0.9336
12 3N1 0.9333
13 7PJ 0.9318
14 ZSP 0.9288
15 EAE 0.9269
16 H4B 0.9257
17 NPS 0.9232
18 NEO 0.9226
19 NPX 0.9182
20 BHS 0.9163
21 PH2 0.9160
22 HHR 0.9149
23 9KZ 0.9146
24 T1N 0.9140
25 Z17 0.9127
26 X0T 0.9123
27 HA6 0.9100
28 S8A 0.9094
29 ARP 0.9090
30 NAG 0.9073
31 PMM 0.9066
32 RH1 0.9063
33 BA5 0.9055
34 AC2 0.9052
35 MS0 0.9034
36 657 0.9031
37 ZZZ 0.8999
38 PMP 0.8991
39 E7R 0.8989
40 NPA 0.8986
41 EV2 0.8983
42 L1Q 0.8981
43 EUH 0.8981
44 SYE 0.8955
45 7PS 0.8952
46 EYV 0.8952
47 X04 0.8945
48 PLP 0.8942
49 HHS 0.8938
50 LP8 0.8937
51 ALR 0.8936
52 5AD 0.8934
53 GO8 0.8922
54 GI4 0.8917
55 MUX 0.8915
56 SJK 0.8909
57 S7G 0.8908
58 KF5 0.8905
59 ADL 0.8904
60 UQ1 0.8903
61 NDG 0.8897
62 E1K 0.8895
63 N1E 0.8893
64 68A 0.8887
65 BGU 0.8883
66 YZ9 0.8881
67 KMY 0.8880
68 OCZ 0.8880
69 3TV 0.8879
70 ONZ 0.8875
71 D87 0.8871
72 6HP 0.8869
73 BQ2 0.8866
74 APS 0.8865
75 AH9 0.8865
76 5WT 0.8864
77 4KR 0.8864
78 1BW 0.8857
79 5WS 0.8854
80 8W9 0.8850
81 CX4 0.8845
82 3AK 0.8842
83 V13 0.8840
84 6X9 0.8835
85 IQ5 0.8835
86 L07 0.8834
87 CC5 0.8833
88 FSU 0.8830
89 N0Z 0.8826
90 9BF 0.8824
91 EYY 0.8822
92 JXK 0.8822
93 9R5 0.8820
94 WV7 0.8820
95 RZH 0.8820
96 FDR 0.8817
97 GNR 0.8815
98 5V7 0.8813
99 CLZ 0.8811
100 0LA 0.8810
101 4RU 0.8806
102 MUR 0.8806
103 P0P 0.8805
104 3R4 0.8805
105 G6P 0.8801
106 HNT 0.8797
107 P1J 0.8796
108 AH6 0.8796
109 3Y7 0.8795
110 GJP 0.8794
111 GDL 0.8793
112 BDI 0.8787
113 B5A 0.8787
114 0FR 0.8787
115 TXW 0.8786
116 D9Z 0.8786
117 MQG 0.8785
118 B56 0.8785
119 DTE 0.8781
120 F5C 0.8779
121 GA2 0.8775
122 FF2 0.8774
123 44V 0.8771
124 GC2 0.8769
125 92O 0.8765
126 1QV 0.8760
127 6E8 0.8760
128 BG6 0.8759
129 JOB 0.8753
130 BNX 0.8750
131 27K 0.8750
132 535 0.8749
133 SG2 0.8749
134 PLR 0.8746
135 27B 0.8743
136 3GC 0.8743
137 Q9P 0.8735
138 WS7 0.8733
139 PZP 0.8728
140 6BC 0.8727
141 QX4 0.8725
142 4R1 0.8722
143 0FK 0.8722
144 Y0V 0.8721
145 5GV 0.8720
146 2LW 0.8718
147 GW3 0.8715
148 HBO 0.8715
149 AJ1 0.8714
150 CHQ 0.8713
151 M3F 0.8713
152 FT2 0.8712
153 CX6 0.8707
154 DT9 0.8707
155 N4E 0.8707
156 I4D 0.8707
157 092 0.8701
158 JXZ 0.8700
159 DY5 0.8699
160 B62 0.8696
161 DX2 0.8695
162 JO5 0.8694
163 OQC 0.8690
164 MD6 0.8690
165 JF1 0.8689
166 5WN 0.8688
167 YKG 0.8687
168 30A 0.8686
169 DQU 0.8686
170 MNS 0.8686
171 ADN 0.8685
172 AMR 0.8685
173 K68 0.8684
174 EYJ 0.8683
175 ZEC 0.8683
176 8NX 0.8682
177 G1P 0.8681
178 2GQ 0.8679
179 LZB 0.8678
180 KJ5 0.8678
181 R9Y 0.8677
182 WSD 0.8677
183 NQH 0.8676
184 GI1 0.8673
185 FER 0.8671
186 6FB 0.8671
187 5WU 0.8671
188 537 0.8670
189 EE8 0.8669
190 OSB 0.8668
191 2KA 0.8668
192 IOS 0.8668
193 30G 0.8668
194 DNA 0.8667
195 4B0 0.8665
196 IPD 0.8662
197 TRP 0.8661
198 PXP 0.8661
199 D2G 0.8659
200 IAC 0.8651
201 CTE 0.8650
202 6ME 0.8650
203 4I5 0.8649
204 GF1 0.8648
205 JY2 0.8647
206 MP5 0.8647
207 14Z 0.8647
208 RSV 0.8643
209 KP2 0.8643
210 EQU 0.8643
211 H5B 0.8643
212 EUE 0.8643
213 16G 0.8640
214 EV3 0.8640
215 C09 0.8639
216 0OK 0.8638
217 N2M 0.8637
218 PYU 0.8635
219 IOP 0.8635
220 GLP 0.8631
221 J6W 0.8627
222 HRM 0.8625
223 6HO 0.8624
224 5TY 0.8622
225 NLA 0.8621
226 7MX 0.8615
227 ZYQ 0.8614
228 AUG 0.8607
229 4KL 0.8606
230 1CE 0.8605
231 QMR 0.8604
232 848 0.8604
233 6VD 0.8603
234 428 0.8603
235 EGR 0.8600
236 TJM 0.8597
237 D1G 0.8595
238 THA 0.8595
239 H35 0.8594
240 MDR 0.8592
241 3D1 0.8591
242 4NS 0.8591
243 M6P 0.8590
244 AAN 0.8590
245 PQZ 0.8586
246 22L 0.8586
247 9ZE 0.8582
248 MFZ 0.8581
249 Q0K 0.8580
250 IL5 0.8570
251 5NN 0.8566
252 78U 0.8565
253 ALX 0.8562
254 BM3 0.8561
255 PE2 0.8551
256 AOI 0.8545
257 LOG 0.8544
258 NIY 0.8538
259 BGP 0.8538
260 GEN 0.8537
261 3L1 0.8534
262 54X 0.8519
263 GSY 0.8510
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
APoc FAQ
Feedback