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: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 3PC 1 1
2 HXG 0.581081 0.90566
3 MC3 0.564103 0.979592
4 PC1 0.564103 0.979592
5 PCF 0.564103 0.979592
6 XP5 0.545455 0.90566
7 PLD 0.531646 0.90566
8 LIO 0.531646 0.90566
9 HGX 0.531646 0.90566
10 6PL 0.531646 0.90566
11 PX4 0.531646 0.90566
12 HGP 0.531646 0.90566
13 PC7 0.531646 0.90566
14 L9R 0.505747 0.96
15 POV 0.505747 0.96
16 DLP 0.494505 0.96
17 PCK 0.483146 0.857143
18 PCW 0.477273 0.888889
19 44E 0.472222 0.666667
20 PA8 0.466667 0.711538
21 PX8 0.460526 0.711538
22 PX2 0.460526 0.711538
23 PSC 0.457447 0.888889
24 PC5 0.45 0.867925
25 3PE 0.445783 0.792453
26 LAP 0.444444 0.872727
27 LPC 0.444444 0.872727
28 LP3 0.444444 0.872727
29 PD7 0.44 0.666667
30 CDL 0.439024 0.72549
31 LPP 0.428571 0.666667
32 F57 0.428571 0.666667
33 6PH 0.428571 0.666667
34 7PH 0.428571 0.666667
35 3PH 0.428571 0.666667
36 7P9 0.423077 0.666667
37 PEH 0.421687 0.706897
38 8PE 0.421687 0.706897
39 PTY 0.421687 0.706897
40 PEF 0.421687 0.706897
41 PEV 0.421687 0.706897
42 44G 0.419753 0.642857
43 9PE 0.416667 0.706897
44 8ND 0.410256 0.611111
45 PSF 0.409639 0.689655
46 AGA 0.406977 0.672727
47 42H 0.4 0.857143
48 PEE 0.4 0.724138
49 M7U 0.4 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1P6D; Ligand: 3PC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1p6d.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback