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
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
Members (1)
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....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1AD4 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
50% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1AJ0 - SAN C6 H8 N2 O2 S c1cc(ccc1N....
2 1AJ2 - 2PH C7 H11 N5 O8 P2 C1C(=NC2=C....
3 4D8Z ic50 = 57 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
4 4DB7 ic50 = 36 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
5 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
6 4DAF ic50 = 11 uM 0J4 C9 H9 N5 O4 C[C@H](C1=....
7 3H22 ic50 = 8 uM B53 C4 H5 N5 O2 C1(=C(N=C(....
8 4NIL - 2O8 C8 H6 F3 N O S c1cc(ccc1C....
9 1TX2 - 680 C5 H7 N5 O3 CNC1=C(C(=....
10 1TWW - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
11 3TYE - XHP C7 H7 N5 O C=C1CN=C2C....
12 3H2M ic50 = 215 uM B61 C11 H17 N5 O2 CC(C)(CC1=....
13 3H24 - B55 C5 H5 N5 O S c12c([nH]c....
14 3TYC - XHP C7 H7 N5 O C=C1CN=C2C....
15 3H2F ic50 = 86.7 uM B60 C7 H9 N5 O CN1CC=NC2=....
16 1TX0 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
17 3H21 ic50 = 19.8 uM B52 C10 H11 N5 O4 C[C@H](C1=....
18 4D9P ic50 = 145 uM Z17 C11 H13 N5 O4 C[C@H](CC(....
19 3H26 ic50 = 32.4 uM B56 C8 H9 N5 O3 CN1CC(=NC2....
20 3TYD - XHP C7 H7 N5 O C=C1CN=C2C....
21 4DAI ic50 = 18 uM 0J5 C8 H7 N5 O4 C(C1=NNC2=....
22 4NHV - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
23 3H2N ic50 = 212.6 uM B62 C7 H11 N5 O C[C@@H]1CN....
24 4NL1 - Z13 C16 H11 F6 N c1cc(ccc1C....
25 3H23 ic50 = 19.3 uM B54 C14 H15 N5 O5 c1cc(ccc1C....
26 3H2A ic50 = 108.9 uM B57 C4 H5 N5 O3 C1(=C(N=C(....
27 4NIR - 6DH C11 H11 F3 N2 O c1cc2c(cc1....
28 1EYE - PMM C7 H8 N5 O5 P c1c(nc2c(n....
29 1AD4 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
30 2VEG - PMM C7 H8 N5 O5 P c1c(nc2c(n....
31 3TYZ - PAB C7 H7 N O2 c1cc(ccc1C....
32 3TZF - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
33 5JQ9 - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
34 2Y5S - 78H C14 H14 N6 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
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 MPU 0.410959 0.753623
8 NEO 0.410959 0.753623
9 BIO 0.408451 0.686567
10 2PH 0.407895 0.828571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1AD4; Ligand: HH2; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 1ad4.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2G50 PYR 0.009305 0.41378 1.8797
2 1DJX I3P 0.001996 0.439 2.25564
3 3W9Z FMN 0.01147 0.40115 2.25564
4 3ATY FMN 0.01096 0.41039 2.63158
5 3R1Z ALA DGL 0.00532 0.41024 2.63158
6 2P1E LAC 0.007988 0.41264 3.00752
7 5HA0 LTD 0.01201 0.40997 3.84615
8 1TIW TFB 0.01778 0.41573 4.51128
9 1TIW FAD 0.01778 0.41573 4.51128
10 4O1F THG 0.0001951 0.48067 5.26316
11 4NMC FAD 0.01732 0.41531 5.26316
12 4XP7 FNR 0.009179 0.40562 5.26316
13 5FBN 5WF 0.02767 0.40109 5.26316
14 4RW3 IPD 0.001458 0.45087 5.6391
15 3MF2 AMP 0.01099 0.40722 5.6391
16 4H2V AMP 0.01088 0.40576 5.6391
17 2XIQ MLC 0.007069 0.42514 6.39098
18 2E7F C2F 0.0005044 0.45051 6.87023
19 3CTL S6P 0.01198 0.40209 7.79221
20 1WUB OTP 0.02002 0.41593 7.86517
21 1V8B ADN 0.007575 0.40331 9.3985
22 1OFD FMN 0.002536 0.45431 10.9023
23 1OFD AKG 0.00226 0.45431 10.9023
24 2WT2 GAL NAG GAL NAG GAL NAG 0.01462 0.40446 11.2782
25 3ZQ6 ADP ALF 0.01976 0.40101 13.1579
26 1REQ DCA 0.01126 0.4294 14.2857
27 2YCJ C2F 0.001146 0.44028 18.4211
28 5IXH OTP 0.04007 0.40067 20.4969
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