Receptor
PDB id Resolution Class Description Source Keywords
4nir 1.77 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 6: 3-[6 (TRIFLUOROMETHYL)-1H-BENZIMIDAZOL-2-YL]PROPAN-1-OL BACILLUS ANTHRACIS TIM BARREL TIM BAREL TRANSFERASE PTERIN PABA 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
SO4 A:305;
A:304;
B:303;
B:301;
A:303;
A:301;
B:304;
B:302;
A:302;
B:305;
A: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...
6DH A:307;
A:308;
B:306;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
244.213 C11 H11 F3 N2 O c1cc2...
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: 6DH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 6DH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 6DH; Similar ligands found: 283
No: Ligand Similarity coefficient
1 4UM 0.9378
2 3O5 0.9341
3 TFM 0.9323
4 PTR 0.9221
5 5RD 0.9218
6 TEF 0.9138
7 3W3 0.9135
8 3W6 0.9135
9 VD9 0.9109
10 L4K 0.9103
11 S62 0.9085
12 EZL 0.9084
13 LC1 0.9073
14 7KE 0.9070
15 HNT 0.9067
16 B15 0.9035
17 D1G 0.9033
18 VFJ 0.9031
19 RZ0 0.9020
20 A4Z 0.9017
21 8V8 0.9015
22 1GO 0.9004
23 M25 0.8999
24 AJ1 0.8993
25 AJG 0.8990
26 SU9 0.8987
27 TCR 0.8979
28 9NB 0.8978
29 5GV 0.8968
30 A8D 0.8966
31 KU1 0.8956
32 PTB 0.8948
33 J1K 0.8944
34 Q8D 0.8942
35 NPS 0.8942
36 0F3 0.8934
37 L07 0.8934
38 7FU 0.8933
39 5GT 0.8927
40 RYY 0.8926
41 27K 0.8925
42 AO 0.8921
43 20N 0.8920
44 G14 0.8920
45 VFG 0.8916
46 JVD 0.8914
47 QTD 0.8910
48 2LW 0.8908
49 M28 0.8906
50 5SJ 0.8905
51 FLP 0.8904
52 FQV 0.8902
53 N4E 0.8900
54 SJK 0.8897
55 DVK 0.8890
56 EZ1 0.8889
57 4UE 0.8887
58 OQC 0.8885
59 1FE 0.8879
60 OVG 0.8876
61 5TT 0.8876
62 YI6 0.8876
63 BP5 0.8871
64 D87 0.8870
65 NPX 0.8866
66 4AU 0.8866
67 531 0.8862
68 RPN 0.8861
69 RYJ 0.8860
70 0RY 0.8858
71 K7H 0.8856
72 C09 0.8855
73 1OU 0.8853
74 PJK 0.8844
75 G1L 0.8842
76 SAB 0.8841
77 8CC 0.8840
78 856 0.8839
79 4CN 0.8839
80 RZ5 0.8838
81 2QU 0.8833
82 M29 0.8832
83 1XS 0.8832
84 657 0.8831
85 1ER 0.8830
86 RKY 0.8828
87 9AG 0.8827
88 A05 0.8825
89 YE7 0.8825
90 S0E 0.8824
91 FCD 0.8824
92 5ER 0.8820
93 536 0.8817
94 VGS 0.8816
95 ISC 0.8815
96 23M 0.8812
97 IBP 0.8811
98 0LA 0.8810
99 ET0 0.8808
100 KWB 0.8805
101 FZ0 0.8804
102 5WK 0.8803
103 Z25 0.8803
104 EE8 0.8801
105 P9E 0.8796
106 L1T 0.8796
107 4MB 0.8795
108 2P3 0.8794
109 R7T 0.8794
110 L15 0.8792
111 YE6 0.8791
112 XG1 0.8790
113 EUH 0.8789
114 5H6 0.8786
115 1CE 0.8784
116 RYV 0.8783
117 U55 0.8781
118 57U 0.8778
119 D2G 0.8777
120 3UF 0.8773
121 FZ6 0.8771
122 GJG 0.8766
123 PPN 0.8766
124 4G2 0.8765
125 NK5 0.8764
126 JL7 0.8763
127 9JH 0.8762
128 0DF 0.8757
129 MBT 0.8756
130 K4T 0.8752
131 A6Z 0.8751
132 UN9 0.8750
133 FCW 0.8749
134 3AK 0.8748
135 JA5 0.8747
136 4NP 0.8747
137 4I8 0.8744
138 L5D 0.8744
139 CSN 0.8743
140 RK4 0.8742
141 T1N 0.8742
142 F6R 0.8741
143 WDW 0.8740
144 68B 0.8738
145 1AJ 0.8737
146 ODK 0.8737
147 5KN 0.8736
148 X6W 0.8735
149 IQQ 0.8735
150 NIF 0.8733
151 6C9 0.8733
152 NFZ 0.8732
153 36M 0.8731
154 0UL 0.8730
155 LIT 0.8729
156 49P 0.8728
157 D25 0.8726
158 CG 0.8725
159 1Q1 0.8724
160 EG0 0.8723
161 8YH 0.8722
162 EV2 0.8720
163 N5B 0.8719
164 RKN 0.8719
165 ZEA 0.8716
166 AD6 0.8714
167 S6P 0.8713
168 PIQ 0.8710
169 NZ4 0.8710
170 EPE 0.8708
171 GOE 0.8707
172 549 0.8706
173 1OT 0.8706
174 5E5 0.8703
175 5AD 0.8702
176 7L4 0.8699
177 4NS 0.8698
178 0J4 0.8697
179 EFR 0.8695
180 EYY 0.8693
181 HBI 0.8691
182 A5Q 0.8689
183 108 0.8685
184 60L 0.8684
185 2JP 0.8682
186 J38 0.8678
187 8D6 0.8677
188 A7H 0.8676
189 G6Q 0.8675
190 6QT 0.8675
191 H4B 0.8674
192 PNP 0.8673
193 LZ4 0.8671
194 RZ8 0.8670
195 KWV 0.8670
196 P83 0.8670
197 YZ9 0.8669
198 I22 0.8669
199 PRL 0.8669
200 EUE 0.8666
201 C0V 0.8664
202 BXS 0.8661
203 STV 0.8661
204 120 0.8660
205 6KT 0.8658
206 00G 0.8657
207 6C5 0.8657
208 2O8 0.8655
209 NVS 0.8651
210 NG6 0.8650
211 TLH 0.8645
212 BMZ 0.8642
213 5B2 0.8640
214 0K7 0.8639
215 08C 0.8637
216 S98 0.8635
217 MQS 0.8632
218 801 0.8632
219 833 0.8632
220 RSV 0.8630
221 K4V 0.8629
222 1HP 0.8625
223 MMJ 0.8625
224 DT7 0.8622
225 CR4 0.8621
226 9KZ 0.8621
227 0MB 0.8619
228 Q4G 0.8617
229 H2B 0.8616
230 5TO 0.8616
231 0LO 0.8615
232 5O6 0.8615
233 VFM 0.8615
234 ZZA 0.8613
235 SYE 0.8612
236 Q9T 0.8612
237 CX4 0.8611
238 3VX 0.8605
239 52F 0.8604
240 PZX 0.8604
241 TJM 0.8603
242 3SU 0.8602
243 RCV 0.8598
244 AZM 0.8597
245 5M2 0.8597
246 U4J 0.8595
247 CT0 0.8595
248 0XR 0.8594
249 802 0.8594
250 AH3 0.8593
251 7AP 0.8592
252 4ZF 0.8591
253 3DE 0.8590
254 VJJ 0.8588
255 6C4 0.8588
256 V2Z 0.8588
257 W1G 0.8584
258 HDI 0.8584
259 35K 0.8584
260 M5A 0.8582
261 S0J 0.8582
262 A5K 0.8579
263 5ZM 0.8578
264 FXX 0.8576
265 22T 0.8576
266 I2E 0.8571
267 AES 0.8570
268 BIO 0.8568
269 V13 0.8568
270 5C1 0.8565
271 PB2 0.8563
272 3N1 0.8563
273 1ZC 0.8560
274 FNT 0.8554
275 G8V 0.8547
276 0ON 0.8546
277 9FH 0.8541
278 Z94 0.8536
279 0NX 0.8533
280 2WU 0.8530
281 IGP 0.8529
282 0QV 0.8528
283 OVS 0.8519
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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