Receptor
PDB id Resolution Class Description Source Keywords
1P6D 2 Å EC: 3.1.4.3 STRUCTURE OF THE D55N MUTANT OF PHOSPHOLIPASE C FROM BACILLUS CEREUS IN COMPLEX WITH (3S)-3,4,DI-N- H EXANOYLOXYBUTYL-1-PHOSPHOCHOLINE BACILLUS CEREUS TRI ZN2+ METAL CORE HYDROLASE
Ref.: USING X-RAY CRYSTALLOGRAPHY OF THE ASP55ASN MUTANT OF THE PHOSPHATIDYLCHOLINE-PREFERRING PHOSPHOLIPASE C FROM BACILLUS CEREUS TO SUPPORT THE MECHANISTIC ROLE OF ASP55 AS THE GENERAL BASE. ARCH.BIOCHEM.BIOPHYS. V. 417 81 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3PC A:601;
Valid;
none;
Ki = 1.15 mM
451.534 C21 H42 N O7 P CCCCC...
ZN A:246;
A:247;
A:248;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1P6D 2 Å EC: 3.1.4.3 STRUCTURE OF THE D55N MUTANT OF PHOSPHOLIPASE C FROM BACILLUS CEREUS IN COMPLEX WITH (3S)-3,4,DI-N- H EXANOYLOXYBUTYL-1-PHOSPHOCHOLINE BACILLUS CEREUS TRI ZN2+ METAL CORE HYDROLASE
Ref.: USING X-RAY CRYSTALLOGRAPHY OF THE ASP55ASN MUTANT OF THE PHOSPHATIDYLCHOLINE-PREFERRING PHOSPHOLIPASE C FROM BACILLUS CEREUS TO SUPPORT THE MECHANISTIC ROLE OF ASP55 AS THE GENERAL BASE. ARCH.BIOCHEM.BIOPHYS. V. 417 81 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1P6D Ki = 1.15 mM 3PC C21 H42 N O7 P CCCCCC(=O)....
2 1P6E Ki = 1.21 mM PC5 C18 H36 N O6 P S2 CCCCC(=O)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 1P6D Ki = 1.15 mM 3PC C21 H42 N O7 P CCCCCC(=O)....
2 1P6E Ki = 1.21 mM PC5 C18 H36 N O6 P S2 CCCCC(=O)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 1P6D Ki = 1.15 mM 3PC C21 H42 N O7 P CCCCCC(=O)....
2 1P6E Ki = 1.21 mM PC5 C18 H36 N O6 P S2 CCCCC(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3PC; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 3PC 1 1
2 PC1 0.564103 0.979592
3 MC3 0.564103 0.979592
4 PCF 0.564103 0.979592
5 XP5 0.545455 0.90566
6 PC7 0.531646 0.90566
7 LIO 0.531646 0.90566
8 HGX 0.531646 0.90566
9 6PL 0.531646 0.90566
10 HGP 0.531646 0.90566
11 PLD 0.531646 0.90566
12 L9R 0.505747 0.96
13 DLP 0.494505 0.96
14 PCK 0.483146 0.857143
15 PCW 0.477273 0.888889
16 44E 0.472222 0.666667
17 PX2 0.460526 0.711538
18 PSC 0.457447 0.888889
19 PC5 0.45 0.867925
20 3PE 0.445783 0.792453
21 LPC 0.444444 0.872727
22 LAP 0.444444 0.872727
23 LP3 0.444444 0.872727
24 PD7 0.44 0.666667
25 CDL 0.439024 0.72549
26 7PH 0.428571 0.666667
27 LPP 0.428571 0.666667
28 3PH 0.428571 0.666667
29 6PH 0.428571 0.666667
30 7P9 0.423077 0.666667
31 PEH 0.421687 0.706897
32 8PE 0.421687 0.706897
33 PEV 0.421687 0.706897
34 PTY 0.421687 0.706897
35 PEF 0.421687 0.706897
36 44G 0.419753 0.642857
37 9PE 0.416667 0.706897
38 8ND 0.410256 0.611111
39 PSF 0.409639 0.689655
40 AGA 0.406977 0.672727
41 PEE 0.4 0.724138
42 M7U 0.4 0.666667
43 42H 0.4 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1P6D; Ligand: 3PC; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 1p6d.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HHP FLC 0.01748 0.41575 3.67347
2 3AQT RCO 0.007083 0.43248 9.38776
3 5FBF DCM 0.000001663 0.56129 14.2857
4 4M20 COA 0.009314 0.40167 15.748
Feedback