Receptor
PDB id Resolution Class Description Source Keywords
2Q58 2.37 Å EC: 2.-.-.- CRYPTOSPORIDIUM PARVUM PUTATIVE POLYPRENYL PYROPHOSPHATE SYN (CGD4_2550) IN COMPLEX WITH ZOLEDRONATE CRYPTOSPORIDIUM PARVUM FARNESYL DIPHOSPHATE SYNTHASE STRUCTURAL GENOMICS STRUCTURGENOMICS CONSORTIUM SGC TRANSFERASE
Ref.: TARGETING A UNIQUELY NONSPECIFIC PRENYL SYNTHASE WI BISPHOSPHONATES TO COMBAT CRYPTOSPORIDIOSIS CHEM.BIOL. V. 15 1296 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:3;
A:4;
A:5;
B:6;
B:7;
B:8;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
ZOL A:1;
B:2;
Valid;
Valid;
none;
none;
submit data
272.09 C5 H10 N2 O7 P2 c1cn(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2O1O 2.42 Å EC: 2.-.-.- CRYPTOSPORIDIUM PARVUM PUTATIVE POLYPRENYL PYROPHOSPHATE SYN (CGD4_2550) IN COMPLEX WITH RISEDRONATE. CRYPTOSPORIDIUM PARVUM PUTATIVE POLYPRENYL PYROPHOSPHATE SYNTHASE STRUCTURAL GENOMSTRUCTURAL GENOMICS CONSORTIUM SGC UNKNOWN FUNCTION
Ref.: TARGETING A UNIQUELY NONSPECIFIC PRENYL SYNTHASE WI BISPHOSPHONATES TO COMBAT CRYPTOSPORIDIOSIS CHEM.BIOL. V. 15 1296 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 2O1O Ki = 0.38 nM RIS C7 H11 N O7 P2 c1cc(cnc1)....
2 2Q58 - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 2O1O Ki = 0.38 nM RIS C7 H11 N O7 P2 c1cc(cnc1)....
2 2Q58 - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
50% Homology Family (65)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1ZW5 - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
2 1YV5 - RIS C7 H11 N O7 P2 c1cc(cnc1)....
3 4RXA ic50 = 1.8 uM 3F2 C32 H28 N6 O2 c1cc(cc(c1....
4 3N49 ic50 = 7 uM 3N4 C14 H10 O2 S c1ccc2c(c1....
5 5JV2 ic50 ~ 100 uM 6O3 C14 H13 N2 O3 P S Cc1ccc(cc1....
6 3N5J ic50 = 6 uM GO1 C11 H7 Cl2 N O4 c1c(cc(c2c....
7 2F9K - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
8 3N45 - PO4 O4 P [O-]P(=O)(....
9 4LPH Kd = 9.2 uM YL3 C14 H14 N3 O3 P S Cc1ccc(cc1....
10 5JV1 ic50 = 0.86 uM YL6 C21 H18 Cl F N3 O3 P S Cc1ccc(cc1....
11 4LFV - YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
12 4LPG Kd = 55.6 uM 1MV C14 H15 N3 O6 P2 S Cc1ccc(cc1....
13 2F94 - BFQ C9 H23 N O7 P2 CCCCC[N@](....
14 3N6K Kd = 180 nM BFH C15 H11 N O4 c1ccc2c(c1....
15 6OAH ic50 = 1.5 uM M2V C21 H19 Cl N3 O3 P S Cc1ccc(cc1....
16 5JV0 ic50 = 1.1 uM YL5 C21 H19 F N3 O3 P S Cc1ccc(cc1....
17 4H5E Kd = 0.86 uM YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
18 3N5H ic50 = 2 uM GO0 C11 H7 Cl2 N O4 c1cc(c2c(c....
19 6OAG ic50 = 3.7 uM M2Y C21 H19 Cl N3 O3 P S Cc1ccc(cc1....
20 4H5D Kd = 0.58 uM YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
21 2F8C - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
22 4P0W - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
23 3N46 - PO4 O4 P [O-]P(=O)(....
24 4P0X - 1WO C20 H26 O3 CC(C)C1=CC....
25 6N83 ic50 = 0.54 uM YL6 C21 H18 Cl F N3 O3 P S Cc1ccc(cc1....
26 4H5C - PO4 O4 P [O-]P(=O)(....
27 5DGN ic50 = 1.2 uM 59Y C20 H13 N O2 c1ccc2c(c1....
28 4DEM ic50 = 28 nM YS4 C15 H20 N2 O7 P2 CC(C)Oc1cc....
29 6N82 ic50 = 1.1 uM YF7 C21 H18 Cl F N3 O3 P S Cc1ccc(cc1....
30 3N1V ic50 > 500 uM 3N1 C11 H9 Cl O2 S Cc1c2cc(cc....
31 2OPM - NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
32 5JA0 Kd = 5.3 uM FPP C15 H28 O7 P2 CC(=CCC/C(....
33 1YQ7 - RIS C7 H11 N O7 P2 c1cc(cnc1)....
34 6B07 - C6M C10 H18 N O6 P2 CCC[N]1=C(....
35 6B04 - C6J C8 H14 N O6 P2 C[N]1=C(C=....
36 2Q58 - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
37 3LDW Ki = 10.7 nM ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
38 3PH7 - GRG C20 H36 O7 P2 CC(=CCC/C(....
39 5HN7 ic50 = 120 uM 04M C26 H35 N O7 S CCCCCCCCOc....
40 5HN9 ic50 = 50 uM 04W C24 H31 N O6 CCCCCCCCCC....
41 6WW1 - 476 C11 H20 N O6 P2 CCCCc1ccc[....
42 4K10 Kd = 119.5 nM NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
43 1UBY - DMA C5 H12 O7 P2 CC(=CCO[P@....
44 1UBX - FPP C15 H28 O7 P2 CC(=CCC/C(....
45 1UBW - GPP C10 H20 O7 P2 CC(=CCC/C(....
46 4RXE ic50 = 230 nM 3YQ C7 H12 N2 O6 P2 Cc1cccnc1N....
47 2EWG - M0N C9 H12 N2 O7 P2 c1ccn2c(c1....
48 5AFX ic50 = 1.2 uM PVZ C14 H29 N2 O7 P2 CCCCCCCCCn....
49 3DYH - 721 C11 H20 N O7 P2 CCCCOc1ccc....
50 2I19 - 1BY C7 H12 N2 O6 P2 c1ccnc(c1)....
51 3EGT Ki = 1.26 nM 722 C14 H26 N O7 P2 CCCCCCCOc1....
52 3EFQ - 714 C15 H28 N O7 P2 CCCCCCCCOc....
53 4RXD ic50 = 300 nM RIS C7 H11 N O7 P2 c1cc(cnc1)....
54 4RXC ic50 ~ 33 uM HRX C8 H13 N O7 P2 c1cc(cnc1)....
55 3DYG - NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
56 2P1C Ki = 21 nM GG3 C14 H25 N O7 P2 C[N@](CCCC....
57 4DXJ ic50 = 38 nM 0M9 C5 H15 N O6 P2 CCCNCC(P(=....
58 3ICN - NI9 C7 H11 F N O7 P2 c1cc(c[n+]....
59 3ICK - M0N C9 H12 N2 O7 P2 c1ccn2c(c1....
60 4DWB ic50 = 1840 nM 0M7 C7 H19 N O6 P2 CCCCCNCC(P....
61 4DWG ic50 = 58 nM 0M8 C9 H23 N O6 P2 CCCCCCCNCC....
62 3ICM - P2H C13 H16 N O7 P2 c1ccc(cc1)....
63 3ICZ - PB6 C11 H18 N O6 P2 CC/C=C/c1c....
64 1YHL - RIS C7 H11 N O7 P2 c1cc(cnc1)....
65 3IBA - SO4 O4 S [O-]S(=O)(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ZOL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ZOL 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: ZOL; Similar ligands found: 35
No: Ligand Similarity coefficient
1 RIS 0.9829
2 NI9 0.9420
3 C6J 0.9402
4 AHD 0.9365
5 AVJ 0.9212
6 3YQ 0.9118
7 AVI 0.9020
8 BZS 0.9014
9 212 0.8986
10 NZ3 0.8971
11 GTC 0.8898
12 ACE PHE 0.8871
13 NZ2 0.8865
14 AVO 0.8862
15 FLC 0.8809
16 49N 0.8803
17 DNB 0.8799
18 0M9 0.8797
19 1BY 0.8790
20 HCA 0.8775
21 2B4 0.8773
22 L69 0.8757
23 CIT 0.8739
24 7UZ 0.8733
25 PIR 0.8699
26 61O 0.8687
27 B2Y 0.8634
28 787 0.8620
29 5ZZ 0.8610
30 60Q 0.8604
31 DMA 0.8580
32 1KM 0.8567
33 210 0.8552
34 BPS 0.8532
35 256 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2O1O; Ligand: RIS; Similar sites found with APoc: 17
This union binding pocket(no: 1) in the query (biounit: 2o1o.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1RQJ RIS 15.3846
2 6VJC 476 37.0166
3 4JZX 476 37.0166
4 6VJC 476 37.0166
5 4JZB P2H 37.0166
6 4JZX 476 37.0166
7 4JZB P2H 37.0166
8 2Z7I 742 39.1176
9 1YHM AHD 40.0552
10 1YHM AHD 40.0552
11 1YHM AHD 40.0552
12 6R4V BFQ 41.0423
13 6R4V BFQ 41.0423
14 6R4V BFQ 41.0423
15 4DXJ 0M9 41.1602
16 2P1C GG3 42.3913
17 2P1C GG3 42.3913
Pocket No.: 2; Query (leader) PDB : 2O1O; Ligand: RIS; Similar sites found with APoc: 7
This union binding pocket(no: 2) in the query (biounit: 2o1o.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2Z7I 742 39.1176
2 1YHM AHD 40.0552
3 1YHM AHD 40.0552
4 1YHM AHD 40.0552
5 6R4V BFQ 41.0423
6 2P1C GG3 42.3913
7 2P1C GG3 42.3913
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