Receptor
PDB id Resolution Class Description Source Keywords
4nil 2.18 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 5: 4- [(TRIFLUOROMETHYL)SULFANYL]BENZAMIDE BACILLUS ANTHRACIS TIM BARREL TRANSFERASE PTERIN AND PABA BINDING TRANSFERASTRANSFERASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CHARACTERIZATION OF AN ALLOSTERI INHIBITORY SITE ON DIHYDROPTEROATE SYNTHASE. ACS CHEM.BIOL. V. 9 1294 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2O8 B:307;
A:306;
 Valid;
Valid;
 none;
none;
 submit data
221.2 C8 H6 F3 N O S c1cc(...
SO4 A:305;
A:304;
B:301;
B:303;
A:303;
A:301;
B:304;
A:302;
B:302;
B:305;
B:306;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
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: 2O8; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2O8 1 1
2 LR5 0.472222 0.791667
Similar Ligands (3D)
Ligand no: 1; Ligand: 2O8; Similar ligands found: 264
No: Ligand Similarity coefficient
1 4MB 0.9819
2 4NP 0.9721
3 4NS 0.9622
4 0F3 0.9524
5 PNP 0.9466
6 363 0.9433
7 BL0 0.9382
8 6KT 0.9369
9 AZM 0.9358
10 G14 0.9357
11 UA5 0.9346
12 GO2 0.9340
13 VC3 0.9323
14 1OS 0.9318
15 2FX 0.9318
16 1FD 0.9310
17 5DS 0.9309
18 7O4 0.9309
19 3VQ 0.9299
20 RNO 0.9294
21 EYV 0.9281
22 88L 0.9275
23 PPN 0.9267
24 EYJ 0.9248
25 SNO 0.9243
26 EUH 0.9243
27 YI6 0.9240
28 EPE 0.9236
29 J1K 0.9229
30 7N8 0.9212
31 AAN 0.9211
32 3VR 0.9207
33 4AF 0.9196
34 9VQ 0.9192
35 3VS 0.9190
36 RKV 0.9186
37 M28 0.9182
38 657 0.9176
39 ODK 0.9164
40 8D6 0.9163
41 SYE 0.9155
42 A7N 0.9147
43 I2E 0.9128
44 9NB 0.9119
45 K4V 0.9114
46 LR8 0.9114
47 R7T 0.9107
48 TMG 0.9101
49 54Z 0.9096
50 MP5 0.9096
51 KLE 0.9093
52 GWM 0.9091
53 Y3L 0.9086
54 9FH 0.9082
55 MZM 0.9079
56 RES 0.9077
57 AES 0.9074
58 PUE 0.9072
59 S0E 0.9072
60 8V8 0.9069
61 VD9 0.9063
62 6FG 0.9058
63 P9E 0.9052
64 TYR 0.9050
65 7MW 0.9049
66 5RP 0.9044
67 4I8 0.9042
68 3W8 0.9042
69 N4E 0.9042
70 EYY 0.9038
71 8NB 0.9025
72 ZEC 0.9021
73 6MW 0.9009
74 AJ1 0.9009
75 7FU 0.9009
76 535 0.9004
77 Z13 0.8989
78 C82 0.8983
79 EUE 0.8983
80 A6W 0.8982
81 549 0.8973
82 EZ1 0.8968
83 IBP 0.8965
84 3W3 0.8964
85 3W6 0.8964
86 I3E 0.8961
87 B41 0.8950
88 OQC 0.8947
89 PLP 0.8947
90 VFG 0.8946
91 1A5 0.8945
92 MS0 0.8943
93 5DL 0.8942
94 TYE 0.8941
95 0A1 0.8938
96 3XR 0.8932
97 ENO 0.8932
98 2D2 0.8929
99 NAG 0.8925
100 DTY 0.8924
101 4CF 0.8923
102 M4N 0.8921
103 3VX 0.8920
104 ST3 0.8915
105 MKN 0.8910
106 80G 0.8901
107 A5P 0.8901
108 8CC 0.8897
109 F4K 0.8897
110 B15 0.8896
111 2QC 0.8896
112 HPP 0.8895
113 FHC 0.8890
114 PQM 0.8889
115 1OU 0.8887
116 PQZ 0.8887
117 HC4 0.8880
118 5O6 0.8878
119 A7H 0.8878
120 HJ7 0.8877
121 AEG 0.8876
122 PLR 0.8875
123 4JE 0.8874
124 4HP 0.8869
125 RYV 0.8865
126 1OT 0.8864
127 6C4 0.8862
128 492 0.8857
129 ZYX 0.8855
130 RVE 0.8851
131 SSC 0.8850
132 4BX 0.8846
133 JGY 0.8844
134 PA5 0.8842
135 86L 0.8841
136 5LD 0.8840
137 QLI 0.8840
138 PRO GLY 0.8840
139 6SD 0.8838
140 F02 0.8836
141 6C5 0.8830
142 DVQ 0.8830
143 DJN 0.8827
144 YPN 0.8827
145 5TO 0.8825
146 A98 0.8823
147 0NX 0.8822
148 K82 0.8821
149 1EB 0.8820
150 YIE 0.8816
151 RGP 0.8814
152 E4P 0.8813
153 VGS 0.8810
154 ZZU 0.8808
155 RA7 0.8806
156 8U3 0.8801
157 DHY 0.8800
158 NK5 0.8800
159 6ZX 0.8798
160 NY4 0.8796
161 AHC 0.8794
162 EF0 0.8793
163 CFA 0.8790
164 4JC 0.8790
165 HSA 0.8789
166 DEZ 0.8788
167 5OO 0.8787
168 BQ2 0.8786
169 5TT 0.8780
170 PPT 0.8780
171 D1G 0.8780
172 SOJ 0.8780
173 J38 0.8779
174 14W 0.8775
175 TYL 0.8773
176 JAH 0.8773
177 NFM 0.8772
178 3C4 0.8772
179 36M 0.8764
180 EE8 0.8762
181 P81 0.8754
182 A7Q 0.8753
183 A5Q 0.8751
184 6C9 0.8749
185 PFF 0.8748
186 5SP 0.8744
187 SDF 0.8744
188 API 0.8738
189 EN1 0.8735
190 SWX 0.8733
191 HWD 0.8730
192 HXY 0.8727
193 GVA 0.8719
194 6N4 0.8716
195 FPL 0.8712
196 OHJ 0.8711
197 HLP 0.8710
198 TBJ 0.8710
199 6PG 0.8709
200 EFF 0.8706
201 FZ0 0.8706
202 G6P 0.8706
203 L15 0.8704
204 HX8 0.8700
205 BPW 0.8699
206 AZY 0.8694
207 DER 0.8693
208 D2G 0.8690
209 A2G 0.8687
210 64Z 0.8684
211 LO1 0.8682
212 FTV 0.8681
213 PQS 0.8680
214 EQW 0.8680
215 NAL 0.8677
216 QTD 0.8677
217 S0W 0.8677
218 SQV 0.8676
219 2BX 0.8673
220 JA5 0.8669
221 IPE 0.8666
222 HHH 0.8665
223 14N 0.8662
224 G8V 0.8657
225 TYC 0.8655
226 6DH 0.8655
227 4FP 0.8653
228 C53 0.8651
229 F90 0.8645
230 S24 0.8642
231 4BF 0.8641
232 NGA 0.8639
233 S8G 0.8633
234 FYR 0.8630
235 HSX 0.8630
236 M6R 0.8629
237 RCV 0.8628
238 AMH 0.8627
239 PTR 0.8621
240 VFM 0.8621
241 RPN 0.8618
242 PHI 0.8617
243 FMQ 0.8617
244 WV7 0.8617
245 PH3 0.8617
246 54E 0.8615
247 ALX 0.8609
248 EG0 0.8605
249 ST2 0.8604
250 YF3 0.8599
251 NOK 0.8599
252 Y4L 0.8579
253 R9J 0.8575
254 N2Y 0.8573
255 NFZ 0.8572
256 ATX 0.8569
257 J4K 0.8568
258 TIA 0.8566
259 SYD 0.8559
260 MQG 0.8552
261 PML 0.8552
262 536 0.8543
263 4VY 0.8532
264 LGT 0.8530
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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