Receptor
PDB id Resolution Class Description Source Keywords
5U11 1.99 Å EC: 2.5.1.15 E. COLI DIHYDROPTEROATE SYNTHASE COMPLEXED WITH AN 8-MERCAPT DERIVATIVE: 2-[(2-AMINO-6-OXO-6,9-DIHYDRO-1H-PURIN-8-YL)SULM ETHYLACETAMIDE ESCHERICHIA COLI O6:H1 (STRAIN CFT073 700928 / UPEC) E. COLI DHPS COMPLEX PTERIN SITE TRANSFERASE-TRANSFERASEINHIBITOR COMPLEX
Ref.: 8-MERCAPTOGUANINE DERIVATIVES AS INHIBITORS OF DIHYDROPTEROATE SYNTHASE. CHEMISTRY V. 24 1922 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7PS A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
254.269 C8 H10 N6 O2 S CNC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AJ0 2 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E. COLI DIHYDROPTE SYNTHASE ESCHERICHIA COLI ANTIBIOTIC RESISTANCE TRANSFERASE FOLATE BIOSYNTHESIS S
Ref.: CRYSTAL STRUCTURE OF THE ANTI-BACTERIAL SULFONAMIDE TARGET DIHYDROPTEROATE SYNTHASE. NAT.STRUCT.BIOL. V. 4 490 1997
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 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 3TYZ - PAB C7 H7 N O2 c1cc(ccc1C....
15 3TZF - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
16 5JQ9 - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
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: 7PS; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 7PS 1 1
2 7PJ 0.701754 0.875
3 YH1 0.597015 0.873016
4 YH5 0.585714 0.850746
5 5RZ 0.571429 0.820895
6 YH3 0.561644 0.888889
7 X6L 0.526316 0.859375
8 5RX 0.5 0.787879
9 YH2 0.479452 0.825397
10 5RU 0.479452 0.776119
11 7PV 0.472973 0.675
12 B55 0.45 0.816667
13 5RY 0.448718 0.764706
14 7PM 0.434211 0.772727
15 8IG 0.42623 0.676923
Similar Ligands (3D)
Ligand no: 1; Ligand: 7PS; Similar ligands found: 215
No: Ligand Similarity coefficient
1 8Y7 0.9529
2 MPU 0.9391
3 ZW2 0.9347
4 Z25 0.9330
5 0HY 0.9252
6 NEU 0.9241
7 HBI 0.9240
8 N18 0.9233
9 88X 0.9224
10 3D3 0.9196
11 PMM 0.9185
12 WA2 0.9177
13 H4B 0.9165
14 7AP 0.9164
15 P1J 0.9155
16 FSU 0.9139
17 ZEA 0.9134
18 BIO 0.9127
19 GO8 0.9112
20 NEO 0.9097
21 4AB 0.9085
22 F91 0.9085
23 H2B 0.9049
24 4BX 0.9047
25 IXG 0.9043
26 DE7 0.9038
27 MPP 0.9023
28 ALJ 0.9021
29 PE2 0.9018
30 CG 0.9007
31 EYJ 0.9002
32 RE4 0.9001
33 ZIP 0.9000
34 0J2 0.8983
35 4AU 0.8981
36 GJW 0.8975
37 D64 0.8975
38 ZSP 0.8970
39 IJ4 0.8968
40 5VU 0.8968
41 B5A 0.8965
42 JXQ 0.8955
43 1UA 0.8954
44 0J5 0.8952
45 RSV 0.8952
46 BGK 0.8949
47 K74 0.8947
48 KWV 0.8942
49 CTE 0.8939
50 4NR 0.8938
51 2KU 0.8934
52 Q0K 0.8931
53 AC2 0.8926
54 UN9 0.8922
55 EXP 0.8921
56 BXS 0.8920
57 YZ9 0.8920
58 NPX 0.8918
59 4JV 0.8917
60 IEE 0.8916
61 EYY 0.8916
62 0XR 0.8914
63 BC3 0.8909
64 WG8 0.8903
65 IQW 0.8900
66 D1G 0.8885
67 00G 0.8884
68 DTE 0.8883
69 5HG 0.8883
70 6N4 0.8880
71 TYP 0.8880
72 EMU 0.8877
73 BDI 0.8875
74 AX4 0.8873
75 JYE 0.8873
76 HA6 0.8872
77 1Q4 0.8869
78 AX5 0.8869
79 GZV 0.8868
80 5ER 0.8867
81 B61 0.8866
82 H35 0.8865
83 XY2 0.8864
84 1HP 0.8863
85 5WS 0.8862
86 3N0 0.8858
87 2QU 0.8857
88 EMF 0.8840
89 DX2 0.8836
90 PV0 0.8835
91 E9S 0.8835
92 TRP 0.8835
93 TCW 0.8834
94 ESJ 0.8834
95 M9K 0.8832
96 DX6 0.8831
97 5AD 0.8830
98 RPN 0.8827
99 4P9 0.8826
100 22T 0.8825
101 G30 0.8824
102 JVD 0.8820
103 JOT 0.8818
104 NPS 0.8813
105 JYW 0.8813
106 92O 0.8805
107 3IB 0.8804
108 C0V 0.8803
109 AUG 0.8802
110 D9Q 0.8801
111 4KN 0.8799
112 5XL 0.8793
113 5M2 0.8792
114 0J4 0.8788
115 A8D 0.8787
116 OA5 0.8784
117 1XF 0.8782
118 JGY 0.8777
119 4CN 0.8777
120 HWH 0.8774
121 GA2 0.8772
122 FT6 0.8771
123 WDW 0.8767
124 SCE 0.8766
125 HPX 0.8766
126 KU1 0.8762
127 5RW 0.8758
128 ND5 0.8758
129 CWP 0.8757
130 ONZ 0.8756
131 GI2 0.8756
132 C9M 0.8755
133 D8Q 0.8754
134 AUE 0.8752
135 0QA 0.8751
136 NAL 0.8751
137 AEY 0.8749
138 DTR 0.8740
139 GJB 0.8737
140 3SU 0.8729
141 FNT 0.8726
142 R4E 0.8724
143 EUH 0.8721
144 4ZW 0.8720
145 5C1 0.8715
146 JF5 0.8709
147 2QV 0.8708
148 DBS 0.8705
149 YE6 0.8701
150 DTB 0.8700
151 2L1 0.8698
152 KUP 0.8695
153 12R 0.8695
154 M0S 0.8694
155 RKY 0.8693
156 1HR 0.8692
157 MQR 0.8692
158 S8P 0.8691
159 EEK 0.8690
160 0LA 0.8687
161 TQ4 0.8684
162 R7T 0.8682
163 M78 0.8681
164 JON 0.8679
165 B2E 0.8679
166 ML1 0.8678
167 X0T 0.8678
168 T1N 0.8674
169 BSA 0.8669
170 SYE 0.8668
171 WCU 0.8663
172 3XH 0.8661
173 JCQ 0.8661
174 OLU 0.8661
175 DBE 0.8660
176 BZM 0.8659
177 ZEZ 0.8652
178 RNK 0.8652
179 3IP 0.8652
180 STV 0.8651
181 4HG 0.8651
182 LVY 0.8650
183 1AJ 0.8650
184 4EU 0.8647
185 M1D 0.8646
186 LVE 0.8643
187 C09 0.8642
188 B52 0.8638
189 K8Y 0.8635
190 5R9 0.8635
191 HL6 0.8633
192 JYK 0.8626
193 QNM 0.8622
194 A9B 0.8611
195 OQR 0.8607
196 JZR 0.8605
197 PV8 0.8601
198 52F 0.8598
199 8YH 0.8595
200 ITW 0.8593
201 856 0.8591
202 YF3 0.8586
203 HDI 0.8583
204 MQS 0.8582
205 IKY 0.8578
206 ON1 0.8578
207 PFT 0.8571
208 PV2 0.8566
209 NK5 0.8558
210 K3T 0.8557
211 ZYV 0.8551
212 96Z 0.8547
213 JXT 0.8540
214 MBP 0.8530
215 RDV 0.8525
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1AJ0; Ligand: PH2; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1aj0.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6JWS PT1 46.8085
2 6JWS PT1 46.8085
Pocket No.: 2; Query (leader) PDB : 1AJ0; Ligand: SAN; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 1aj0.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6JWS PT1 46.8085
2 6JWS PT1 46.8085
APoc FAQ
Feedback