Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA X:600;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
D7K X:601;
Valid;
none;
Kd = 5.49 mM
625.443 C20 H28 N4 O11 P3 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 4GM1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
2 1YNO - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
3 4GM0 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
4 4GG1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
5 3FZN - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
6 4GPE - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
7 4MQ5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
8 1PI3 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
9 1BFD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
10 2FWN - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
11 1PO7 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
12 3F6B - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
13 4JD5 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
14 3FSJ Kd = 5.49 mM D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
15 4GP9 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
16 4GM4 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
17 3F6E - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
18 4MPR - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
19 1Q6Z - 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 4GM1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
2 1YNO - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
3 4GM0 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
4 4GG1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
5 3FZN - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
6 4GPE - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
7 4MQ5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
8 1PI3 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
9 1BFD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
10 2FWN - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
11 1PO7 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
12 3F6B - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
13 4JD5 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
14 3FSJ Kd = 5.49 mM D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
15 4GP9 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
16 4GM4 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
17 3F6E - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
18 4MPR - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
19 1Q6Z - 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 4GM1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
2 1YNO - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
3 4GM0 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
4 4GG1 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
5 3FZN - D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
6 4GPE - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
7 4MQ5 - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
8 1PI3 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
9 1BFD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
10 2FWN - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
11 1PO7 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
12 3F6B - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
13 4JD5 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
14 3FSJ Kd = 5.49 mM D7K C20 H28 N4 O11 P3 S Cc1c(sc([n....
15 4GP9 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
16 4GM4 - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
17 3F6E - 8PA C20 H26 N5 O8 P2 S Cc1c(sc([n....
18 4MPR - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
19 1Q6Z - TZD C12 H18 N4 O8 P2 S Cc1ncc(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: D7K; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 D7K 1 1
2 TDK 0.7 0.987013
3 AUJ 0.67 0.961538
4 TDL 0.640777 0.9375
5 T5X 0.59292 0.9375
6 T6F 0.59292 0.9375
7 THW 0.592593 0.948052
8 THY 0.570093 0.911392
9 HTL 0.567308 0.923077
10 THV 0.566038 0.923077
11 O2T 0.559633 0.949367
12 TDW 0.552381 0.935065
13 WWF 0.546296 0.9
14 TOG 0.526786 0.888889
15 TD6 0.517544 0.888889
16 TD8 0.508621 0.888889
17 TD9 0.508621 0.888889
18 8PA 0.495935 0.935897
19 5SR 0.490909 0.886076
20 TPP 0.490566 0.909091
21 PYI 0.462963 0.831169
22 V4E 0.459459 0.909091
23 TPW 0.435185 0.818182
24 1U0 0.422414 0.835443
25 R1T 0.421053 0.831169
26 S1T 0.421053 0.831169
27 TDP 0.415929 0.896104
28 TPU 0.4 0.792683
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FSJ; Ligand: D7K; 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: 3fsj.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3FSJ; Ligand: D7K; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3fsj.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3FSJ; Ligand: D7K; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3fsj.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3FSJ; Ligand: D7K; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3fsj.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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