Receptor
PDB id Resolution Class Description Source Keywords
1BFD 1.6 Å EC: 4.1.1.7 BENZOYLFORMATE DECARBOXYLASE FROM PSEUDOMONAS PUTIDA PSEUDOMONAS PUTIDA LYASE CARBON-CARBON DECARBOXYLASE MANDELATE CATABOLISM TDIPHOSPHATE
Ref.: THE CRYSTAL STRUCTURE OF BENZOYLFORMATE DECARBOXYLA A RESOLUTION: DIVERSITY OF CATALYTIC RESIDUES IN TH DIPHOSPHATE-DEPENDENT ENZYMES. BIOCHEMISTRY V. 37 9918 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:529;
A:532;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
MG A:531;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
TPP A:530;
Valid;
none;
submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FSJ 1.37 Å EC: 4.1.1.7 CRYSTAL STRUCTURE OF BENZOYLFORMATE DECARBOXYLASE IN COMPLEX WITH THE INHIBITOR MBP PSEUDOMONAS PUTIDA THIAMIN ADDUCT AROMATIC HYDROCARBONS CATABOLISM CALCIUM DECARBOXYLASE LYASE MAGNESIUM MANDELATE PATHWAY METAL BINDING THIAMINE PYROPHOSPHATE METAL-BINDING
Ref.: SNAPSHOT OF A REACTION INTERMEDIATE: ANALYSIS OF BENZOYLFORMATE DECARBOXYLASE IN COMPLEX WITH A BENZOYLPHOSPHONATE INHIBITOR. BIOCHEMISTRY V. 48 3247 2009
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1BFD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 4GM1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
3 2FWN - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 1PO7 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
5 3F6B - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
6 4JD5 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
7 3FSJ Kd = 5.49 mM D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
8 4GP9 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
9 4GM4 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
10 1YNO - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
11 3F6E - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
12 4GM0 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
13 4MPR - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
14 1Q6Z - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
15 4GG1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
16 3FZN - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
17 4GPE - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
18 4MQ5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
19 1PI3 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1BFD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 4GM1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
3 2FWN - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 1PO7 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
5 3F6B - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
6 4JD5 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
7 3FSJ Kd = 5.49 mM D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
8 4GP9 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
9 4GM4 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
10 1YNO - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
11 3F6E - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
12 4GM0 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
13 4MPR - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
14 1Q6Z - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
15 4GG1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
16 3FZN - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
17 4GPE - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
18 4MQ5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
19 1PI3 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1BFD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 4GM1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
3 2FWN - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
4 1PO7 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
5 3F6B - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
6 4JD5 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
7 3FSJ Kd = 5.49 mM D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
8 4GP9 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
9 4GM4 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
10 1YNO - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
11 3F6E - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
12 4GM0 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
13 4MPR - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
14 1Q6Z - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
15 4GG1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
16 3FZN - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
17 4GPE - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
18 4MQ5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
19 1PI3 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TPP; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 TDP 0.84 0.985714
3 TPS 0.816901 0.957143
4 TMV 0.769231 0.958333
5 2TP 0.725 0.932432
6 VNP 0.721519 0.958904
7 VIB 0.621622 0.75
8 PYI 0.581395 0.887324
9 TDW 0.566667 0.972222
10 HTL 0.566667 0.958904
11 N1T 0.556818 0.985714
12 FTP 0.551724 0.835616
13 THV 0.548387 0.958904
14 TPW 0.546512 0.9
15 WWF 0.542553 0.933333
16 TD6 0.540816 0.921053
17 THY 0.536842 0.945946
18 TDL 0.53125 0.897436
19 THW 0.530612 0.958904
20 TD8 0.53 0.921053
21 TD9 0.53 0.921053
22 TDK 0.525773 0.921053
23 D7K 0.490566 0.909091
24 S1T 0.489362 0.887324
25 R1T 0.489362 0.887324
26 TPU 0.483146 0.842105
27 T5X 0.476636 0.897436
28 T6F 0.476636 0.897436
29 1U0 0.474227 0.84
30 8PA 0.459459 0.945946
31 TZD 0.451613 0.883117
32 TDM 0.443299 0.894737
33 THD 0.411765 0.839506
34 MP5 0.407895 0.676056
35 TD7 0.40566 0.85
36 DPX 0.4 0.734177
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 3FSJ; Ligand: D7K; Similar sites found: 0
This union binding pocket (no: 1) in the query (biounit: 3fsj.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
Feedback