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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 (46)
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 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 ic50 = 57 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
15 4DB7 ic50 = 36 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
16 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
17 4DAF ic50 = 11 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 ic50 = 18 uM 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
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 with APoc: 66
This union binding pocket(no: 1) in the query (biounit: 2y5s.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3WUD GLC GAL None
2 3EBL GA4 1.70068
3 5TZJ UD1 1.70068
4 3NTA FAD 2.38095
5 3NT6 FAD 2.38095
6 3CTL S6P 2.5974
7 4B1M FRU FRU 2.7027
8 2E7F C2F 2.72109
9 2XIQ MLC 2.72109
10 4QDC ASD 2.72109
11 1XAJ CRB 2.72109
12 3PG7 PTY 2.73438
13 4B1L FRU 3.0303
14 1V6A TRE 3.06122
15 2QZS 250 3.06122
16 2QZS GLC 3.06122
17 2QZS ADP 3.06122
18 5BOE PEP 3.06122
19 2IHK CSF 3.06122
20 2H8H H8H 3.06122
21 1UA4 BGC 3.06122
22 1UA4 GLC 3.06122
23 4WB6 ATP 3.06122
24 4WB7 ATP 3.06122
25 5DEP UD1 3.10078
26 2Q8Z NUP 3.40136
27 2NYA MGD 3.7415
28 5O5Y GLC 3.7415
29 3E85 BSU 3.79747
30 2GQS C2R 3.79747
31 2G50 PYR 4.08163
32 4Y8D 49J 4.08163
33 4PTN GXV 4.08163
34 4B4D FAD 4.19847
35 1XKQ NDP 4.28571
36 1MH5 HAL 5.02283
37 5XLA SIA 5.10204
38 4IDC NDP 5.12048
39 4IDC 1XX 5.12048
40 1REQ DCA 5.78231
41 5O0J GLC 5.78231
42 1W3T 3GR 5.78231
43 1A78 TDG 5.97015
44 1ME8 RVP 6.46258
45 1PVN MZP 6.46258
46 4XJ6 GH3 6.80272
47 5BSH PRO 6.85921
48 5T9C G3P 7.08955
49 6G0X RAM GLC GLA NAG NDG NAG 7.14286
50 5L2R MLA 7.14286
51 4Z87 5GP 7.14286
52 5ECP ATP 7.82313
53 5ECP MET 7.82313
54 5ECP JAA 7.82313
55 3ICT FAD 8.16327
56 4R3U 3KK 9.52381
57 4R3U 3HC 9.52381
58 5VOP C2F 9.86395
59 1ZPD DPX 11.5646
60 5WS9 OXL 12.9252
61 1Y7P RIP 16.5919
62 2YCJ C2F 16.6052
63 1X1Z BMP 17.8571
64 2C6Q NDP 19.3878
65 4O1F THG 28.9655
66 2BMB PMM 49.6599
Pocket No.: 2; Query (leader) PDB : 2Y5S; Ligand: 78H; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 2y5s.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4Q9M 2ZW 1.62602
2 1LLO NAA NAA AMI 1.8315
3 4XDA RIB 2.72109
4 1OS7 TAU 2.82686
5 4JGP PYR 3.22581
6 5LXB 7A9 3.7415
7 5EJ2 NAD 3.7415
8 1U18 HSM 3.78378
9 2HVW DDN 3.80435
10 1GZ6 NAI 5.10204
11 2FLI DX5 5.45455
12 3SCH TB6 5.55556
13 4XMF HSM 7.06522
14 5D6T NGA 7.35294
15 3RGA LSB 9.18728
16 4K7O EKZ 10.7143
17 4RSL FAD 14.2857
18 1LOR BMP 19.7368
19 4HSU FAD 20
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