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 8 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 7 families.
1 2Y5S - 78H C14 H14 N6 O3 c1cc(ccc1C....
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: 78H; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 78H 1 1
2 XTZ 0.564706 0.662651
3 CKL 0.505263 0.636364
4 PH2 0.477612 0.898305
5 ZSP 0.405405 0.828125
Similar Ligands (3D)
Ligand no: 1; Ligand: 78H; Similar ligands found: 56
No: Ligand Similarity coefficient
1 PT1 0.9962
2 BRN 0.9193
3 IXF 0.9161
4 1E7 0.9136
5 5RZ 0.9126
6 YH6 0.9114
7 2ZT 0.9091
8 D44 0.9080
9 YH5 0.9027
10 KTG 0.9025
11 8Y4 0.9015
12 9PC 0.8986
13 7PV 0.8956
14 BAI 0.8937
15 APT 0.8935
16 D6X 0.8909
17 UDY 0.8906
18 HCC 0.8887
19 BAB 0.8876
20 YH3 0.8874
21 KSY 0.8873
22 IOC 0.8869
23 BQF 0.8869
24 P65 0.8861
25 FFB 0.8855
26 FO2 0.8849
27 LJV 0.8843
28 C9J 0.8834
29 55C 0.8796
30 6ZM 0.8796
31 TQT 0.8789
32 8VJ 0.8779
33 332 0.8772
34 M8J 0.8736
35 4KN 0.8703
36 J71 0.8701
37 YH1 0.8696
38 2RB 0.8696
39 4KB 0.8691
40 JBW 0.8689
41 F83 0.8675
42 S38 0.8671
43 WDU 0.8669
44 EWT 0.8653
45 GQG 0.8647
46 IOF 0.8639
47 87F 0.8639
48 JV5 0.8633
49 JV8 0.8628
50 80R 0.8625
51 4P9 0.8625
52 JQN 0.8620
53 9P1 0.8615
54 5RU 0.8600
55 17W 0.8592
56 873 0.8560
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Y5S; Ligand: 78H; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2y5s.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2BMB PMM 49.6599
Pocket No.: 2; Query (leader) PDB : 2Y5S; Ligand: 78H; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2y5s.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2BMB PMM 49.6599
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