Receptor
PDB id Resolution Class Description Source Keywords
6CLV 2.3 Å EC: 2.5.1.15 STAPHYLOCOCCUS AUREUS DIHYDROPTEROATE SYNTHASE (SADHPS) F17L DOUBLE MUTANT STRUCTURE STAPHYLOCOCCUS AUREUS ANTIBIOTIC RESISTANCE MUTATIONS SULFONAMIDE RESISTANCE ANTIMICROBIAL PROTEIN
Ref.: THE STRUCTURAL AND FUNCTIONAL BASIS FOR RECURRING S RESISTANCE MUTATIONS INSTAPHYLOCOCCUS AUREUSDIHYDRO SYNTHASE. FRONT MICROBIOL V. 9 1369 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6MB B:300;
C:300;
A:300;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
442.452 C18 H18 N8 O4 S Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6CLV 2.3 Å EC: 2.5.1.15 STAPHYLOCOCCUS AUREUS DIHYDROPTEROATE SYNTHASE (SADHPS) F17L DOUBLE MUTANT STRUCTURE STAPHYLOCOCCUS AUREUS ANTIBIOTIC RESISTANCE MUTATIONS SULFONAMIDE RESISTANCE ANTIMICROBIAL PROTEIN
Ref.: THE STRUCTURAL AND FUNCTIONAL BASIS FOR RECURRING S RESISTANCE MUTATIONS INSTAPHYLOCOCCUS AUREUSDIHYDRO SYNTHASE. FRONT MICROBIOL V. 9 1369 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1AD4 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
2 6CLV - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1AD4 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
2 6CLV - 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: 6MB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6MB 1 1
2 PD8 0.520408 0.670588
Similar Ligands (3D)
Ligand no: 1; Ligand: 6MB; Similar ligands found: 2
No: Ligand Similarity coefficient
1 XTZ 0.9193
2 CKL 0.8883
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6CLV; Ligand: 6MB; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 6clv.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6JWS PT1 40.5498
2 6JWS PT1 40.5498
Pocket No.: 2; Query (leader) PDB : 6CLV; Ligand: 6MB; 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: 6clv.bio6) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6CLV; Ligand: 6MB; 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: 6clv.bio6) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6CLV; Ligand: 6MB; 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: 6clv.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6CLV; Ligand: 6MB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6clv.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6CLV; Ligand: 6MB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6clv.bio5) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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