Receptor
PDB id Resolution Class Description Source Keywords
5U13 1.95 Å EC: 2.5.1.15 E. COLI DIHYDROPTEROATE SYNTHASE COMPLEXED WITH AN 8-MERCAPT DERIVATIVE: 2-AMINO-8-{[2-(4-METHOXYPHENYL)-2-OXOETHYL]SULFD IHYDRO-6H-PURIN-6-ONE 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
YH5 A:301;
B:301;
 Valid;
Valid;
 none;
none;
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331.35 C14 H13 N5 O3 S COc1c...
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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: YH5; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 YH5 1 1
2 5RZ 0.753623 0.852941
3 YH1 0.735294 0.90625
4 X6L 0.716216 0.892308
5 YH3 0.644737 0.921875
6 7PJ 0.588235 0.850746
7 7PS 0.585714 0.850746
8 YH6 0.46988 0.892308
9 5RX 0.468354 0.794118
10 YH2 0.451219 0.830769
11 5RU 0.451219 0.782609
12 7PV 0.445783 0.703704
13 5RY 0.425287 0.771429
Similar Ligands (3D)
Ligand no: 1; Ligand: YH5; Similar ligands found: 35
No: Ligand Similarity coefficient
1 YH4 0.9203
2 8Y4 0.9116
3 PT1 0.9092
4 APT 0.9092
5 5RW 0.9035
6 78H 0.9027
7 D6X 0.9006
8 EWT 0.8975
9 1C6 0.8928
10 2ZT 0.8891
11 BAB 0.8879
12 BAI 0.8865
13 AUQ 0.8850
14 IOF 0.8838
15 17W 0.8818
16 16L 0.8786
17 21X 0.8782
18 EUB 0.8761
19 AGX 0.8751
20 DWW 0.8749
21 FZ8 0.8712
22 ZX8 0.8700
23 JR6 0.8699
24 JV8 0.8698
25 38D 0.8696
26 JZJ 0.8695
27 4F7 0.8655
28 B54 0.8647
29 4A8 0.8637
30 ZX7 0.8602
31 FFB 0.8591
32 HCC 0.8573
33 3TH 0.8542
34 QRN 0.8540
35 S3N 0.8536
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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