Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
A:502;
A:503;
B:501;
B:502;
B:503;
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...
RIS A:400;
B:400;
Valid;
Valid;
none;
none;
Ki = 0.38 nM
283.112 C7 H11 N O7 P2 c1cc(...
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 (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 6N7Y ic50 = 7.7 uM KFA C21 H20 N3 O3 P S Cc1ccc(cc1....
2 4QXS ic50 = 1.1 uM WC1 C21 H27 N O6 P2 C[C@H](c1c....
3 4P0V - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
4 2F92 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
5 5JUZ ic50 = 3 uM YL4 C22 H20 N3 O4 P S Cc1ccc(cc1....
6 2O1O Ki = 0.38 nM RIS C7 H11 N O7 P2 c1cc(cnc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RIS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RIS 1 1
2 HRX 0.590909 0.947368
3 2E4 0.411765 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: RIS; Similar ligands found: 46
No: Ligand Similarity coefficient
1 ZOL 0.9829
2 NI9 0.9755
3 C6J 0.9569
4 L69 0.9395
5 3YQ 0.9376
6 CBQ 0.9302
7 BZS 0.9185
8 1BY 0.9172
9 M0N 0.9081
10 ING 0.9057
11 ACE PHE 0.9037
12 NZ3 0.9019
13 AHD 0.8988
14 2B4 0.8985
15 DNB 0.8966
16 AVJ 0.8931
17 NZ2 0.8905
18 7UZ 0.8896
19 PIR 0.8868
20 AVI 0.8848
21 49N 0.8838
22 AVO 0.8800
23 1Z8 0.8792
24 0M9 0.8790
25 GTC 0.8746
26 T2D 0.8745
27 7QD 0.8731
28 212 0.8724
29 MOK 0.8703
30 SQP 0.8692
31 61O 0.8678
32 C6M 0.8661
33 6J9 0.8658
34 NRD 0.8638
35 BPY 0.8638
36 B2Y 0.8632
37 HCA 0.8601
38 5UD 0.8601
39 DMA 0.8585
40 S2T 0.8577
41 3GV 0.8575
42 THM 0.8568
43 9PL 0.8567
44 42R 0.8564
45 BTM 0.8538
46 1KM 0.8525
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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