Receptor
PDB id Resolution Class Description Source Keywords
1P6E 2.3 Å EC: 3.1.4.3 STRUCTURE OF THE D55N MUTANT OF PHOSPHOLIPASE C FROM BACILLUS CEREUS IN COMPLEX WITH 1,2-DI-N-PENTANOYL-SN- G LYCERO-3-DITHIOPHOSPHOCHOLINE BACILLUS CEREUS PROTEIN-PHOSPHOLIPID ANALOGUE COMPLEX TRI ZN+2 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
PC5 A:601;
 Valid;
 none;
 Ki = 1.21 mM
457.585 C18 H36 N O6 P S2 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 (2D)
Ligand no: 1; Ligand: PC5; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 PC5 1 1
2 HXG 0.591549 0.824561
3 XP5 0.575342 0.824561
4 HGP 0.56 0.824561
5 PC7 0.56 0.824561
6 HGX 0.56 0.824561
7 LIO 0.56 0.824561
8 6PL 0.56 0.824561
9 PLD 0.56 0.824561
10 PX4 0.56 0.824561
11 PC1 0.532468 0.886792
12 PCF 0.532468 0.886792
13 MC3 0.532468 0.886792
14 PCW 0.5 0.810345
15 PCK 0.488372 0.783333
16 LBN 0.476744 0.87037
17 L9R 0.476744 0.87037
18 POV 0.476744 0.87037
19 PSC 0.461538 0.810345
20 44E 0.457143 0.603448
21 DLP 0.450549 0.87037
22 3PC 0.45 0.867925
23 PSF 0.448718 0.629032
24 AGA 0.444444 0.610169
25 PD7 0.444444 0.603448
26 PEH 0.443038 0.645161
27 PTY 0.443038 0.645161
28 PEV 0.443038 0.645161
29 PEF 0.443038 0.645161
30 8PE 0.443038 0.645161
31 3PE 0.443038 0.645161
32 43Y 0.438356 0.789474
33 9PE 0.4375 0.645161
34 LPP 0.432432 0.603448
35 6PH 0.432432 0.603448
36 7PH 0.432432 0.603448
37 PA8 0.432432 0.642857
38 3PH 0.432432 0.603448
39 F57 0.432432 0.603448
40 8SP 0.432099 0.629032
41 P5S 0.426829 0.629032
42 PX2 0.426667 0.642857
43 7P9 0.426667 0.603448
44 PX8 0.426667 0.642857
45 PEE 0.419753 0.66129
46 CD4 0.4125 0.603448
47 CDL 0.407407 0.654545
48 PG8 0.402439 0.610169
Similar Ligands (3D)
Ligand no: 1; Ligand: PC5; Similar ligands found: 0
No: Ligand Similarity coefficient
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
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