Receptor
PDB id Resolution Class Description Source Keywords
1AD4 2.4 Å EC: 2.5.1.15 DIHYDROPTEROATE SYNTHETASE COMPLEXED WITH OH-CH2-PTERIN- PYROPHOSPHATE FROM STAPHYLOCOCCUS AUREUS STAPHYLOCOCCUS AUREUS TRANSFERASE SYNTHETASE DIHYDROPTEROATE SYNTHETASE
Ref.: STRUCTURE AND FUNCTION OF THE DIHYDROPTEROATE SYNTHASE FROM STAPHYLOCOCCUS AUREUS. J.MOL.BIOL. V. 268 21 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HH2 A:271;
 Valid;
 none;
 submit data
353.123 C7 H9 N5 O8 P2 c1c(n...
K A:270;
B:268;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
39.098 K [K+]
MN A:268;
A:269;
B:1;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
54.938 Mn [Mn+2...
View in 3D viewer
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: HH2; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 HH2 1 1
2 PMM 0.789474 0.968254
3 HHR 0.583333 0.765625
4 PD8 0.464286 0.895522
5 HHS 0.432836 0.734375
6 NEU 0.410959 0.753623
7 NEO 0.410959 0.753623
8 MPU 0.410959 0.753623
9 BIO 0.408451 0.686567
10 2PH 0.407895 0.828571
Similar Ligands (3D)
Ligand no: 1; Ligand: HH2; Similar ligands found: 30
No: Ligand Similarity coefficient
1 88S 0.8866
2 IM5 0.8831
3 576 0.8823
4 5R9 0.8818
5 TQT 0.8783
6 OAG 0.8776
7 35K 0.8761
8 DIH 0.8749
9 GAJ 0.8724
10 FQP 0.8715
11 7JB 0.8710
12 SAQ 0.8666
13 PW8 0.8639
14 KTV 0.8630
15 5MX 0.8619
16 D5F 0.8618
17 100 0.8618
18 LFK 0.8611
19 T21 0.8610
20 NQE 0.8607
21 EZB 0.8603
22 KTM 0.8602
23 EXP 0.8600
24 KSY 0.8594
25 87F 0.8577
26 WG8 0.8571
27 CWP 0.8571
28 5RU 0.8548
29 724 0.8544
30 5XM 0.8534
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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