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: 38
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 PC7 0.56 0.824561
7 HGP 0.56 0.824561
8 LIO 0.56 0.824561
9 PC1 0.532468 0.886792
10 MC3 0.532468 0.886792
11 PCF 0.532468 0.886792
12 PCW 0.5 0.810345
13 PCK 0.488372 0.783333
14 L9R 0.476744 0.87037
15 PSC 0.461538 0.810345
16 44E 0.457143 0.603448
17 DLP 0.450549 0.87037
18 3PC 0.45 0.867925
19 PSF 0.448718 0.629032
20 AGA 0.444444 0.610169
21 PD7 0.444444 0.603448
22 PEH 0.443038 0.645161
23 8PE 0.443038 0.645161
24 PEF 0.443038 0.645161
25 PTY 0.443038 0.645161
26 PEV 0.443038 0.645161
27 9PE 0.4375 0.645161
28 3PH 0.432432 0.603448
29 LPP 0.432432 0.603448
30 6PH 0.432432 0.603448
31 7PH 0.432432 0.603448
32 P5S 0.426829 0.629032
33 PX2 0.426667 0.642857
34 7P9 0.426667 0.603448
35 PEE 0.419753 0.66129
36 3PE 0.414634 0.719298
37 CD4 0.4125 0.603448
38 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: 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
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