Receptor
PDB id Resolution Class Description Source Keywords
5U12 1.84 Å EC: 2.5.1.15 E. COLI DIHYDROPTEROATE SYNTHASE COMPLEXED WITH AN 8-MERCAPT DERIVATIVE: 2-AZANYL-8-[(2-FLUOROPHENYL)METHYLSULFANYL]-1,9D IHYDROPURIN-6-ONE ESCHERICHIA COLI O6:H1 (STRAIN CFT073 700928 / UPEC) E. COLI DHPS COMPLEX PTERIN SITE TRANSFERASE
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
5RU A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
291.304 C12 H10 F N5 O S c1ccc...
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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: 5RU; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 5RU 1 1
2 5RY 0.657534 0.983333
3 5RX 0.547945 0.95
4 YH2 0.526316 0.9
5 YH1 0.513158 0.857143
6 7PJ 0.5 0.776119
7 7PS 0.479452 0.776119
8 7PV 0.4625 0.683544
9 X6L 0.458824 0.84375
10 5RZ 0.45679 0.890625
11 YH3 0.452381 0.84375
12 YH5 0.451219 0.782609
13 7PM 0.409639 0.784615
Similar Ligands (3D)
Ligand no: 1; Ligand: 5RU; Similar ligands found: 110
No: Ligand Similarity coefficient
1 5RW 0.9647
2 AVQ 0.9605
3 5RV 0.9595
4 EX7 0.9520
5 KFZ 0.9435
6 1UA 0.9426
7 A06 0.9248
8 TQT 0.9244
9 YH4 0.9172
10 OA5 0.9147
11 HCC 0.9139
12 6IP 0.9133
13 YH6 0.9090
14 JV5 0.9077
15 CWP 0.9051
16 YKN 0.9043
17 0RU 0.9040
18 EUK 0.9039
19 4ZW 0.9037
20 QDR 0.9035
21 1C6 0.9026
22 EBB 0.9003
23 G50 0.8999
24 F91 0.8993
25 ZW2 0.8985
26 DX6 0.8981
27 4KN 0.8969
28 5R9 0.8967
29 PGI 0.8959
30 T5J 0.8954
31 M62 0.8953
32 IW4 0.8951
33 BUN 0.8936
34 AX6 0.8923
35 VXS 0.8920
36 35K 0.8918
37 STS 0.8912
38 L12 0.8903
39 F5N 0.8899
40 88X 0.8896
41 MQS 0.8896
42 4P9 0.8877
43 LJ1 0.8871
44 M0M 0.8862
45 N08 0.8856
46 6Q9 0.8853
47 M7O 0.8840
48 41L 0.8839
49 4VC 0.8835
50 LJ2 0.8833
51 JVB 0.8829
52 F41 0.8829
53 EXP 0.8827
54 M0P 0.8822
55 KTG 0.8812
56 9ME 0.8797
57 IW5 0.8794
58 3G3 0.8794
59 QRP 0.8789
60 8J7 0.8784
61 GYZ 0.8784
62 K3T 0.8783
63 51P 0.8780
64 M0S 0.8775
65 38D 0.8773
66 D2S 0.8759
67 D9Q 0.8756
68 7BW 0.8747
69 D4O 0.8742
70 PFT 0.8734
71 0OM 0.8728
72 KT4 0.8717
73 SE5 0.8707
74 0RB 0.8699
75 ZUF 0.8698
76 AX5 0.8691
77 49Z 0.8687
78 49G 0.8686
79 X8W 0.8686
80 0NS 0.8684
81 5HG 0.8684
82 O2Q 0.8683
83 BXS 0.8682
84 C0V 0.8675
85 A0R 0.8673
86 M00 0.8668
87 WG8 0.8657
88 GJW 0.8649
89 LI4 0.8648
90 IPJ 0.8648
91 JPW 0.8635
92 TCT 0.8633
93 PT1 0.8620
94 PV1 0.8620
95 VIQ 0.8616
96 100 0.8608
97 78H 0.8600
98 0MB 0.8594
99 J3B 0.8589
100 9PC 0.8582
101 TYP 0.8582
102 7WD 0.8576
103 NQE 0.8574
104 2BE 0.8567
105 3BE 0.8560
106 DIH 0.8555
107 HH2 0.8548
108 HI6 0.8543
109 ALJ 0.8530
110 RF2 0.8522
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
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