Receptor
PDB id Resolution Class Description Source Keywords
4DB7 2.5 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 25 BACILLUS ANTHRACIS TIM BARREL TRANSFERASE PABA DHPP TRANSFERASE-TRANSFERASEINHIBITOR 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
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...
Z25 A:301;
B:301;
 Valid;
Valid;
 none;
none;
 Kd = 0.273 uM
251.199 C9 H9 N5 O4 C(CC(...
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: Z25; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 Z25 1 1
2 0J5 0.660714 0.969231
3 0J2 0.477612 0.925373
4 0J4 0.461538 0.878788
Similar Ligands (3D)
Ligand no: 1; Ligand: Z25; Similar ligands found: 241
No: Ligand Similarity coefficient
1 Z17 0.9526
2 8Y7 0.9509
3 PMM 0.9462
4 0HY 0.9445
5 7AP 0.9426
6 BIO 0.9408
7 MPU 0.9387
8 NEU 0.9339
9 7PS 0.9330
10 HBI 0.9316
11 H4B 0.9310
12 B61 0.9294
13 KLV 0.9280
14 H4B NO 0.9261
15 CG 0.9257
16 B52 0.9252
17 7PJ 0.9239
18 NEO 0.9234
19 LP8 0.9208
20 M9K 0.9194
21 4AB 0.9156
22 H2B 0.9151
23 ZSP 0.9141
24 EYY 0.9127
25 M1D 0.9103
26 NPS 0.9099
27 QNM 0.9082
28 UQ1 0.9080
29 K7H 0.9077
30 AC2 0.9072
31 UAY 0.9066
32 NPX 0.9063
33 3D3 0.9060
34 L07 0.9059
35 CHQ 0.9056
36 X0T 0.9054
37 3N1 0.9052
38 5WS 0.9048
39 Q5M 0.9047
40 5XL 0.9043
41 SDN 0.9040
42 TQ3 0.9037
43 EYJ 0.9027
44 HA6 0.9025
45 T1N 0.9020
46 RVE 0.9012
47 3G3 0.9007
48 2L2 0.9005
49 CX4 0.9004
50 16G 0.9000
51 BHS 0.8994
52 AUG 0.8994
53 Q0K 0.8992
54 GZV 0.8984
55 NAL 0.8983
56 GJW 0.8979
57 R4E 0.8976
58 B5A 0.8973
59 UN9 0.8970
60 Q9P 0.8958
61 F5C 0.8956
62 TCR 0.8956
63 3TV 0.8956
64 SJK 0.8955
65 1CE 0.8949
66 MPP 0.8945
67 30A 0.8938
68 IXG 0.8937
69 ALR 0.8933
70 PLP 0.8933
71 KP2 0.8932
72 EV2 0.8931
73 4WF 0.8930
74 EUH 0.8925
75 D87 0.8923
76 4BX 0.8921
77 35K 0.8918
78 AUE 0.8909
79 C09 0.8908
80 5SJ 0.8904
81 39Z 0.8901
82 SYE 0.8897
83 FSU 0.8896
84 B2E 0.8894
85 PMP 0.8891
86 KU1 0.8890
87 TRP 0.8890
88 BC3 0.8889
89 EYM 0.8886
90 1Q4 0.8886
91 AJ1 0.8885
92 22T 0.8885
93 9KZ 0.8881
94 ALJ 0.8878
95 XG1 0.8867
96 FNT 0.8863
97 4NR 0.8863
98 2K8 0.8859
99 6BC 0.8859
100 ZEA 0.8854
101 8EQ 0.8851
102 G6P 0.8850
103 JYE 0.8844
104 4B0 0.8843
105 DE7 0.8842
106 5ER 0.8841
107 4QY 0.8841
108 0LA 0.8840
109 EAE 0.8838
110 5XK 0.8838
111 5M2 0.8838
112 YE6 0.8834
113 EQU 0.8832
114 ONZ 0.8832
115 3AK 0.8830
116 MS0 0.8829
117 4HG 0.8826
118 5VU 0.8820
119 M77 0.8820
120 CDY 0.8815
121 2L1 0.8812
122 1BW 0.8807
123 WG8 0.8806
124 V13 0.8805
125 3UG 0.8803
126 6DH 0.8803
127 CTE 0.8802
128 WDW 0.8796
129 D80 0.8794
130 BDI 0.8793
131 3JN 0.8789
132 NGS 0.8788
133 EST 0.8788
134 PNX 0.8785
135 96Z 0.8784
136 OCZ 0.8783
137 NHT 0.8781
138 YZ9 0.8779
139 5WN 0.8778
140 27K 0.8774
141 N18 0.8773
142 TEF 0.8768
143 FMC 0.8767
144 P1J 0.8763
145 GI2 0.8761
146 RKY 0.8760
147 3SU 0.8759
148 GA2 0.8754
149 C0V 0.8753
150 GNR 0.8750
151 ADL 0.8750
152 OAL 0.8747
153 MDR 0.8744
154 3D1 0.8744
155 YX1 0.8740
156 92O 0.8738
157 IQW 0.8738
158 4KR 0.8735
159 6HP 0.8733
160 B0K 0.8732
161 BQ2 0.8725
162 JXK 0.8725
163 OQR 0.8724
164 DBS 0.8722
165 E7R 0.8720
166 X04 0.8714
167 6N4 0.8713
168 14Z 0.8710
169 TQ4 0.8710
170 CC5 0.8709
171 ZIP 0.8709
172 ESJ 0.8705
173 H35 0.8704
174 PLR 0.8702
175 PE2 0.8702
176 8YH 0.8698
177 PXP 0.8697
178 0QV 0.8694
179 D1Y 0.8692
180 3EB 0.8690
181 535 0.8689
182 5WK 0.8686
183 WV7 0.8685
184 0FR 0.8684
185 BG6 0.8684
186 AMR 0.8684
187 ZEZ 0.8679
188 J3Z 0.8677
189 14X 0.8675
190 AZY 0.8673
191 DX6 0.8671
192 PH2 0.8670
193 4AU 0.8668
194 IOP 0.8668
195 5AD 0.8666
196 JY2 0.8664
197 1AJ 0.8662
198 GI4 0.8662
199 EB5 0.8659
200 BA5 0.8659
201 GNG 0.8659
202 1SF 0.8658
203 E1N 0.8655
204 R7T 0.8655
205 NG6 0.8655
206 4JV 0.8653
207 L1Q 0.8643
208 DTE 0.8642
209 ADN 0.8642
210 64F 0.8642
211 D1G 0.8641
212 HNT 0.8638
213 DT7 0.8634
214 657 0.8632
215 KWV 0.8632
216 3JL 0.8631
217 3L1 0.8630
218 BXS 0.8621
219 EAA 0.8621
220 QEI 0.8619
221 GXG 0.8616
222 OAQ 0.8615
223 CX5 0.8611
224 S0J 0.8603
225 5C1 0.8596
226 FCW 0.8595
227 I2E 0.8594
228 109 0.8580
229 MN QAY 0.8580
230 QUB 0.8578
231 KF5 0.8577
232 L21 0.8576
233 J38 0.8574
234 DTR 0.8571
235 NB1 0.8562
236 N1E 0.8555
237 CWP 0.8539
238 9R5 0.8534
239 XY2 0.8533
240 B15 0.8531
241 J1K 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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