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
Ligand no: 1; Ligand: PC5; Similar ligands found: 42
No: Ligand ECFP6 Tc MDL keys Tc
1 PC5 1 1
2 XP5 0.575342 0.824561
3 HGX 0.56 0.824561
4 6PL 0.56 0.824561
5 PLD 0.56 0.824561
6 HGP 0.56 0.824561
7 LIO 0.56 0.824561
8 PC7 0.56 0.824561
9 MC3 0.532468 0.886792
10 PCF 0.532468 0.886792
11 PC1 0.532468 0.886792
12 PCW 0.5 0.810345
13 PCK 0.488372 0.783333
14 POV 0.476744 0.87037
15 L9R 0.476744 0.87037
16 PSC 0.461538 0.810345
17 44E 0.457143 0.603448
18 DLP 0.450549 0.87037
19 3PC 0.45 0.867925
20 PSF 0.448718 0.629032
21 AGA 0.444444 0.610169
22 PD7 0.444444 0.603448
23 8PE 0.443038 0.645161
24 PEH 0.443038 0.645161
25 PEF 0.443038 0.645161
26 PEV 0.443038 0.645161
27 PTY 0.443038 0.645161
28 43Y 0.438356 0.789474
29 9PE 0.4375 0.645161
30 F57 0.432432 0.603448
31 6PH 0.432432 0.603448
32 3PH 0.432432 0.603448
33 LPP 0.432432 0.603448
34 7PH 0.432432 0.603448
35 P5S 0.426829 0.629032
36 PX2 0.426667 0.642857
37 7P9 0.426667 0.603448
38 PX8 0.426667 0.642857
39 PEE 0.419753 0.66129
40 3PE 0.414634 0.719298
41 CD4 0.4125 0.603448
42 CDL 0.407407 0.654545
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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