Receptor
PDB id Resolution Class Description Source Keywords
2Y5S 1.95 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA DIHYDROPTEROAT SYNTHASE COMPLEXED WITH 7,8-DIHYDROPTEROATE. BURKHOLDERIA CENOCEPACIA TRANSFERASE FOLATE BIOSYNTHESIS
Ref.: CRYSTAL STRUCTURES OF BURKHOLDERIA CENOCEPACIA DIHYDROPTEROATE SYNTHASE IN THE APO-FORM AND COMPLE THE PRODUCT 7,8-DIHYDROPTEROATE. BMC STRUCT.BIOL. V. 11 21 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
78H A:1293;
B:1293;
Valid;
Valid;
none;
none;
submit data
314.299 C14 H14 N6 O3 c1cc(...
CL A:1294;
B:1294;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
EDO A:1295;
A:1296;
A:1297;
A:1298;
A:1299;
A:1300;
A:1301;
A:1302;
A:1303;
A:1304;
A:1305;
B:1295;
B:1296;
B:1297;
B:1298;
B:1299;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Y5S 1.95 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA DIHYDROPTEROAT SYNTHASE COMPLEXED WITH 7,8-DIHYDROPTEROATE. BURKHOLDERIA CENOCEPACIA TRANSFERASE FOLATE BIOSYNTHESIS
Ref.: CRYSTAL STRUCTURES OF BURKHOLDERIA CENOCEPACIA DIHYDROPTEROATE SYNTHASE IN THE APO-FORM AND COMPLE THE PRODUCT 7,8-DIHYDROPTEROATE. BMC STRUCT.BIOL. V. 11 21 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2Y5S - 78H C14 H14 N6 O3 c1cc(ccc1C....
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 2Y5S - 78H C14 H14 N6 O3 c1cc(ccc1C....
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: 78H; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 78H 1 1
2 XTZ 0.564706 0.662651
3 PH2 0.477612 0.898305
4 ZSP 0.405405 0.828125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Y5S; Ligand: 78H; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 2y5s.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EBL GA4 0.01472 0.40331 1.70068
2 3NTA FAD 0.03608 0.40357 2.38095
3 3CTL S6P 0.008455 0.41121 2.5974
4 2E7F C2F 0.003499 0.42043 2.72109
5 2XIQ MLC 0.01327 0.41569 2.72109
6 4QDC ASD 0.009363 0.40518 2.72109
7 1XAJ CRB 0.0413 0.40144 2.72109
8 2H8H H8H 0.01075 0.40438 3.06122
9 4WB6 ATP 0.02193 0.40097 3.06122
10 2GQS C2R 0.008714 0.4045 3.79747
11 1XKQ NDP 0.02799 0.40421 4.28571
12 1MH5 HAL 0.009483 0.41726 5.02283
13 5XLA SIA 0.01785 0.40117 5.10204
14 4IDC 1XX 0.02632 0.40556 5.12048
15 4IDC NDP 0.02632 0.40556 5.12048
16 1REQ DCA 0.02047 0.41984 5.78231
17 1PVN MZP 0.02868 0.40962 6.46258
18 1ME8 RVP 0.02563 0.40926 6.46258
19 5ECP ATP 0.03244 0.40948 7.82313
20 5ECP JAA 0.03025 0.40932 7.82313
21 5ECP MET 0.04406 0.40086 7.82313
22 3ICT FAD 0.02769 0.40852 8.16327
23 1ZPD DPX 0.02221 0.40462 11.5646
24 2YCJ C2F 0.005019 0.41558 16.6052
25 1X1Z BMP 0.01329 0.43374 17.8571
26 4O1F THG 0.004293 0.41636 28.9655
27 2BMB PMM 0.000000001749 0.70896 49.6599
Pocket No.: 2; Query (leader) PDB : 2Y5S; Ligand: 78H; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2y5s.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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