Receptor
PDB id Resolution Class Description Source Keywords
2GVV 1.73 Å EC: 3.1.8.2 STRUCTURE OF DIISOPROPYL FLUOROPHOSPHATASE (DFPASE) IN COMPLEX WITH DICYCLOPENTYLPHOSPHOROAMIDATE (DCPPA) LOLIGO VULGARIS BETA-PROPELLER PHOSPHOTRIESTERASE HYDROLASE
Ref.: BINDING OF A DESIGNED SUBSTRATE ANALOGUE TO DIISOPROPYL FLUOROPHOSPHATASE: IMPLICATIONS FOR THE PHOSPHOTRIESTERASE MECHANISM. J.AM.CHEM.SOC. V. 128 12750 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:500;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
DI9 A:502;
Valid;
none;
Kd = 400 uM
233.244 C10 H20 N O3 P C1CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GVV 1.73 Å EC: 3.1.8.2 STRUCTURE OF DIISOPROPYL FLUOROPHOSPHATASE (DFPASE) IN COMPLEX WITH DICYCLOPENTYLPHOSPHOROAMIDATE (DCPPA) LOLIGO VULGARIS BETA-PROPELLER PHOSPHOTRIESTERASE HYDROLASE
Ref.: BINDING OF A DESIGNED SUBSTRATE ANALOGUE TO DIISOPROPYL FLUOROPHOSPHATASE: IMPLICATIONS FOR THE PHOSPHOTRIESTERASE MECHANISM. J.AM.CHEM.SOC. V. 128 12750 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GVV Kd = 400 uM DI9 C10 H20 N O3 P C1CCC(C1)O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GVV Kd = 400 uM DI9 C10 H20 N O3 P C1CCC(C1)O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GVV Kd = 400 uM DI9 C10 H20 N O3 P C1CCC(C1)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DI9; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DI9 1 1
2 QMP 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GVV; Ligand: DI9; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 2gvv.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4XDA ADP 0.01156 0.43753 2.91262
2 2P1C GG3 0.02526 0.41346 3.18471
3 2J0B UDP 0.006964 0.42136 3.21429
4 4AMF ACP 0.007275 0.41257 3.50318
5 2WYA HMG 0.04661 0.40143 3.50318
6 1NB9 RBF 0.04196 0.41003 4.08163
7 4ZWP M44 0.004057 0.42404 6.6879
8 4BVM PLM 0.0119 0.42057 6.76692
9 1WW5 SGA BGC 0.007862 0.40232 7.5
10 4KTP BGC 0.009949 0.40808 8.28025
11 4GNC ASO 0.0005359 0.443 18.7291
12 4GN8 ASO 0.006597 0.4084 22.0736
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