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Receptor
PDB id Resolution Class Description Source Keywords
1RQL 2.4 Å EC: 3.11.1.1 CRYSTAL STRUCTURE OF PHOSPONOACETALDEHYDE HYDROLASE COMPLEXED WITH MAGNESIUM AND THE INHIBITOR VINYL SULFONATE BACILLUS CEREUS SCHIFF-BASE FORMATION; ACID/BASE CATALYSIS; STRUCTURAL ENZYMOLOGY; HAD SUPERFAMILY HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC AND SITE-DIRECTED MUTAGENESIS ANALYSIS OF THE MECHANISM OF SCHIFF-BASE FORMATION IN PHOSPHONOACETALDEHYDE HYDROLASE CATALYSIS J.BIOL.CHEM. V. 279 9353 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
B:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
VSO B:600;
Valid;
none;
Ki = 1.79 mM
108.116 C2 H4 O3 S C=CS(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RQL 2.4 Å EC: 3.11.1.1 CRYSTAL STRUCTURE OF PHOSPONOACETALDEHYDE HYDROLASE COMPLEXED WITH MAGNESIUM AND THE INHIBITOR VINYL SULFONATE BACILLUS CEREUS SCHIFF-BASE FORMATION; ACID/BASE CATALYSIS; STRUCTURAL ENZYMOLOGY; HAD SUPERFAMILY HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC AND SITE-DIRECTED MUTAGENESIS ANALYSIS OF THE MECHANISM OF SCHIFF-BASE FORMATION IN PHOSPHONOACETALDEHYDE HYDROLASE CATALYSIS J.BIOL.CHEM. V. 279 9353 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SWW - POA C2 H5 O4 P C(C=O)P(=O....
2 1RQL Ki = 1.79 mM VSO C2 H4 O3 S C=CS(=O)(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SWW - POA C2 H5 O4 P C(C=O)P(=O....
2 1RQL Ki = 1.79 mM VSO C2 H4 O3 S C=CS(=O)(=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1SWW - POA C2 H5 O4 P C(C=O)P(=O....
2 1RQL Ki = 1.79 mM VSO C2 H4 O3 S C=CS(=O)(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VSO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VSO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RQL; Ligand: VSO; Similar sites found with APoc: 70
This union binding pocket(no: 1) in the query (biounit: 1rql.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5IXB LGA None
2 4JGP PYR 0.921659
3 1H5S TMP 1.87266
4 1H5R THM 1.87266
5 2BQP GLC 2.13675
6 3L8G GMB 2.13904
7 3EF0 ALF 2.24719
8 5AHO TLA 2.24719
9 1LVW TYD 2.24719
10 5JVB 2PO 2.24719
11 3OCZ SRA 2.29008
12 4L6C 0BT 2.47525
13 2JAR UMP 2.5
14 4XW2 SIM 2.52525
15 5XLS URA 2.62172
16 6DAW ARG 2.62172
17 1RX0 FAD 2.62172
18 1RYD NDP 2.62172
19 5XNC MTA 2.99625
20 4CE5 PDG 2.99625
21 3A1C ACP 3.37079
22 5EOO CIT 3.39623
23 2P69 PLP 3.74532
24 4FE3 U5P 3.74532
25 2WOX NDP 3.74532
26 1DCP HBI 3.84615
27 3FGZ BEF 3.90625
28 3JUC PCA 3.92157
29 4ZEV M6P 4.11985
30 5U5N NAD 4.11985
31 1YNS HPO 4.21456
32 2FKA BEF 4.65116
33 3AR5 TM1 4.86891
34 2CUN 3PG 4.86891
35 1SC3 MLI 5.05618
36 2RBK VN4 5.36398
37 2YN4 39J 5.50847
38 5O0B 9FE 5.55556
39 1L5Y BEF 5.80645
40 3A75 GLU 5.94595
41 4JNA FAD 6.36704
42 4I3V NAD 6.74157
43 4G05 JZ3 6.74157
44 5YU3 PRO 7.49064
45 5YU3 NAD 7.49064
46 4L8V NAP 7.49064
47 1F8G NAD 7.49064
48 1KSK URA 8.97436
49 5DX9 T6P 9.3633
50 5AHW CMP 9.52381
51 1LES GLC FRU 9.61539
52 6BR7 BEF 9.77444
53 3F10 8HG 10.1124
54 1NZY BCA 10.4869
55 2J5V PCA 10.8614
56 3E81 SLB 10.9756
57 1R27 MGD 12.3596
58 4IF4 BEF 13.9423
59 4UUG PXG 17.9775
60 1Z5U CMP 19.1589
61 1L7N ALF 19.4313
62 1L7N AF3 19.4313
63 1L7P SEP 19.4313
64 4UME KDO 19.6891
65 3HGM ATP 19.7279
66 2B82 ADN 20.3791
67 1QH9 LAC 26.7241
68 1TE2 PGA 34.5133
69 3QXG TLA 38.6831
70 1Z4O GL1 40.724
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