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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 269 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 237 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 (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 4QXS ic50 = 1.1 uM WC1 C21 H27 N O6 P2 C[C@H](c1c....
2 4P0V - ZOL C5 H10 N2 O7 P2 c1cn(cn1)C....
3 2F92 - AHD C4 H9 N O7 P2 C(CC(O)(P(....
4 5JUZ ic50 = 3 uM YL4 C22 H20 N3 O4 P S Cc1ccc(cc1....
5 2O1O Ki = 0.38 nM RIS C7 H11 N O7 P2 c1cc(cnc1)....
Polypharmacology
Similar Ligands
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2O1O; Ligand: RIS; Similar sites found with APoc: 67
This union binding pocket(no: 1) in the query (biounit: 2o1o.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4WOP CTP 1.33333
2 5B0I BOG 1.45773
3 3NVD OAN 1.90217
4 2XBN PMP 1.90217
5 2CJF RP4 1.91083
6 5YBN AKG 1.91083
7 4RHP PEF 2.12766
8 5Y79 3PG 2.12766
9 4KWD JF2 2.2293
10 4J7H TLO 2.44565
11 5XJ7 87O 2.48756
12 5DEY 59T 2.6936
13 1N20 3AG 2.71739
14 5A4W QCT 2.83019
15 3L9R L9Q 3.06122
16 4D42 NAP 3.19149
17 4D42 W0I 3.19149
18 4OKZ 3E9 3.28767
19 3EBL GA4 3.28767
20 1XQD DND 3.53261
21 5KF6 TFB 3.53261
22 5KF6 FAD 3.53261
23 2G50 PYR 3.53261
24 4B7P 9UN 3.91304
25 2C6Q IMP 3.9886
26 1VLH PNS 4.04624
27 2Z6J FMN 4.51807
28 5UV1 0FV 4.61957
29 4PFC 2QX 4.61957
30 3WCA FPS 4.65753
31 4W4S B29 4.66667
32 3V66 D3A 5
33 5DZ2 212 5.02959
34 5CSD ACD 5.03145
35 2C3Q GTX 5.26316
36 3ND6 ATP 5.26316
37 1FC4 AKB PLP 5.97826
38 1KQF MGD 5.99078
39 1ZDU P3A 6.12245
40 1X1Z BMP 6.34921
41 5XK9 GST 6.46552
42 2PQ9 GG9 6.79348
43 1ZOA 140 7.06522
44 3VPB ADP 7.14286
45 2ZCQ B65 7.50853
46 2J4D FAD 7.6087
47 1UO4 PIH 8.82353
48 3HRD MCN 9.51087
49 3KRO DST 10.8475
50 3KRO IPE 10.8475
51 2NX1 PEP 10.8614
52 6D6L FY4 11.7647
53 3RUG DB6 14.1079
54 1RQJ RIS 15.3846
55 5IKH 6BW 20.1087
56 4UMJ BFQ 24.6622
57 3WJO IPE 34.4214
58 4JZB P2H 37.0166
59 4JZX 476 37.0166
60 4K10 NI9 37.0166
61 2Z7I 742 39.1176
62 1YHM AHD 40.0552
63 4DXJ 0M9 41.1602
64 4DXJ IPE 41.1602
65 1UBY DMA 41.4169
66 2P1C GG3 42.3913
67 6B04 C6J 49.2669
Pocket No.: 2; Query (leader) PDB : 2O1O; Ligand: RIS; Similar sites found with APoc: 31
This union binding pocket(no: 2) in the query (biounit: 2o1o.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2AEL SAZ 1.90217
2 3HF3 FMN 2.00573
3 4QOM PYG 2.17391
4 5GQX GLC GLC GLC GLC 2.44565
5 3B50 SLB 2.58065
6 3GKJ HC3 2.58621
7 5HCY 60D 2.71903
8 3RET PYR 2.9703
9 3RET SAL 2.9703
10 5DQ8 FLF 3.33333
11 4PJT 2YQ 3.80435
12 2X3J ATP 3.80435
13 2I6A 5I5 4.34783
14 4A01 2PN 4.61957
15 5FB3 NDP 5.6213
16 3D9F N6C 5.97826
17 2YI0 YI0 6.55022
18 1RM6 PCD 7.40741
19 1Z6Z NAP 7.44681
20 5K7K 6RJ 7.6087
21 6C4A PYR 8.15217
22 1M13 HYF 8.86076
23 4ZUL UN1 10.5978
24 2NX1 RP5 10.8614
25 2DYS PGV 12.2449
26 5Y6Q MCN 12.963
27 4WO4 JLS 14
28 5GUE GGS 15.2174
29 5B4B LP5 16.129
30 4JZX IPE 37.0166
31 4JZB IPE 37.0166
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