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(...
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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: 37
This union binding pocket(no: 1) in the query (biounit: 1rql.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3L8G GMB 0.0001808 0.46616 2.13904
2 3EF0 ALF 0.00005403 0.44598 2.24719
3 3OCZ SRA 0.0003171 0.48184 2.29008
4 4L6C 0BT 0.00091 0.46815 2.47525
5 2JAR UMP 0.0007776 0.4654 2.5
6 4XW2 SIM 0.003646 0.42929 2.52525
7 1RYD NDP 0.04389 0.40159 2.62172
8 3A1C ACP 0.002339 0.44624 3.37079
9 5EOO CIT 0.008783 0.41635 3.39623
10 2P69 PLP 0.0003463 0.486 3.74532
11 4FE3 U5P 0.001569 0.44396 3.74532
12 3FGZ BEF 0.000007562 0.44273 3.90625
13 3JUC PCA 0.01463 0.4059 3.92157
14 4ZEV M6P 0.0001019 0.47014 4.11985
15 2FKA BEF 0.00001456 0.43412 4.65116
16 3AR5 TM1 0.007315 0.43771 4.86891
17 4CMF PXG 0.01839 0.4056 4.86891
18 2RBK VN4 0.0000005465 0.51342 5.36398
19 2YN4 39J 0.0003726 0.42775 5.50847
20 1L5Y BEF 0.0000002518 0.48118 5.80645
21 4JNA FAD 0.04642 0.40467 6.36704
22 4I3V NAD 0.03333 0.40593 6.74157
23 4L8V NAP 0.02984 0.40298 7.49064
24 1F8G NAD 0.02141 0.4008 7.49064
25 5AHW CMP 0.01056 0.40882 9.52381
26 2V3A FAD 0.03258 0.40934 9.73783
27 4IF4 BEF 0.000003242 0.4711 13.9423
28 4UUG PXG 0.02489 0.40051 17.9775
29 1L7N ALF 0.000001127 0.48396 19.4313
30 1L7P SEP 0.0001124 0.48274 19.4313
31 1L7N AF3 0.000006622 0.44134 19.4313
32 3HGM ATP 0.0112 0.41303 19.7279
33 2B82 ADN 0.003284 0.43905 20.3791
34 1QH9 LAC 0.00005015 0.46134 26.7241
35 1TE2 PGA 0.00008059 0.45628 34.5133
36 3QXG TLA 0.004827 0.40959 38.6831
37 1Z4O GL1 0.00001732 0.45509 40.724
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