Receptor
PDB id Resolution Class Description Source Keywords
6QSI 1.69 Å EC: 4.1.1.7 PSEUDOMONAS FLUORESCENS PF-5 THIAMINE DIPHOSPHATE-DEPENDENT HYDROXYBENZOYLFORMATE DECARBOXYLASE PSEUDOMONAS PROTEGENS PF-5 BENZOYLFORMATE DECARBOXYLASE THAIMINE DIPHOSPHATE PSEUDOMOFLUORESCENS PF-5 LIGNIN DEGRADATION OXIDOREDUCTASE
Ref.: CHARACTERIZATION OF THIAMINE DIPHOSPHATE-DEPENDENT 4-HYDROXYBENZOYLFORMATE DECARBOXYLASE ENZYMES FROMRHODOCOCCUS JOSTIIRHA1 ANDPSEUDOMONAS FLUORESCE INVOLVED IN DEGRADATION OF ARYL C2LIGNIN DEGRADATIO FRAGMENTS. BIOCHEMISTRY V. 58
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA B:602;
A:602;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
TPP B:601;
A:601;
 Valid;
Valid;
 none;
none;
 submit data
425.314 C12 H19 N4 O7 P2 S Cc1c(...
EDO B:603;
A:603;
A:604;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6QSI 1.69 Å EC: 4.1.1.7 PSEUDOMONAS FLUORESCENS PF-5 THIAMINE DIPHOSPHATE-DEPENDENT HYDROXYBENZOYLFORMATE DECARBOXYLASE PSEUDOMONAS PROTEGENS PF-5 BENZOYLFORMATE DECARBOXYLASE THAIMINE DIPHOSPHATE PSEUDOMOFLUORESCENS PF-5 LIGNIN DEGRADATION OXIDOREDUCTASE
Ref.: CHARACTERIZATION OF THIAMINE DIPHOSPHATE-DEPENDENT 4-HYDROXYBENZOYLFORMATE DECARBOXYLASE ENZYMES FROMRHODOCOCCUS JOSTIIRHA1 ANDPSEUDOMONAS FLUORESCE INVOLVED IN DEGRADATION OF ARYL C2LIGNIN DEGRADATIO FRAGMENTS. BIOCHEMISTRY V. 58
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6QSI - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (20)
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 = 0.113 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....
20 6QSI - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (20)
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 = 0.113 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....
20 6QSI - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TPP; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 TPP 1 1
2 V4E 0.891892 1
3 TDP 0.84 0.985714
4 TPS 0.816901 0.957143
5 NDQ 0.769231 0.909091
6 TMV 0.769231 0.958333
7 2TP 0.725 0.932432
8 VNP 0.721519 0.958904
9 VIB 0.621622 0.75
10 PYI 0.581395 0.887324
11 HTL 0.566667 0.958904
12 TDW 0.566667 0.972222
13 AUJ 0.55914 0.921053
14 N1T 0.556818 0.985714
15 FTP 0.551724 0.835616
16 THV 0.548387 0.958904
17 TPW 0.546512 0.9
18 WWF 0.542553 0.933333
19 TD6 0.540816 0.921053
20 THY 0.536842 0.945946
21 TOG 0.536082 0.921053
22 TDL 0.53125 0.897436
23 THW 0.530612 0.958904
24 TD9 0.53 0.921053
25 TD8 0.53 0.921053
26 TDK 0.525773 0.921053
27 D7K 0.490566 0.909091
28 R1T 0.489362 0.887324
29 S1T 0.489362 0.887324
30 TPU 0.483146 0.842105
31 5SR 0.479167 0.945205
32 T6F 0.476636 0.897436
33 T5X 0.476636 0.897436
34 1U0 0.474227 0.84
35 8PA 0.459459 0.945946
36 8EO 0.457447 0.92
37 8FL 0.457447 0.894737
38 TZD 0.451613 0.883117
39 O2T 0.45098 0.909091
40 TDM 0.443299 0.894737
41 8EL 0.442105 0.894737
42 G8G 0.44086 0.805195
43 TDN 0.415842 0.871795
44 THD 0.411765 0.839506
45 8N9 0.411765 0.839506
46 MP5 0.407895 0.676056
47 TD7 0.40566 0.85
48 DPX 0.4 0.734177
Similar Ligands (3D)
Ligand no: 1; Ligand: TPP; Similar ligands found: 4
No: Ligand Similarity coefficient
1 8EF 0.9955
2 TP9 0.9752
3 HTD 0.9623
4 HE3 0.9027
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6QSI; Ligand: TPP; Similar sites found with APoc: 11
This union binding pocket(no: 1) in the query (biounit: 6qsi.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2UZ1 TPP 38.5435
2 2UZ1 TPP 38.5435
3 2UZ1 TPP 38.5435
4 2UZ1 TPP 38.5435
5 2NXW TPP 38.6364
6 2NXW TPP 38.6364
7 3IAE D7K 41.0985
8 3IAE D7K 41.0985
9 5WKC TP9 44.3182
10 5WKC TP9 44.3182
11 5WKC TP9 44.3182
Pocket No.: 2; Query (leader) PDB : 6QSI; Ligand: TPP; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 6qsi.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 2UZ1 TPP 38.5435
2 2UZ1 TPP 38.5435
3 2UZ1 TPP 38.5435
4 2UZ1 TPP 38.5435
5 2NXW TPP 38.6364
6 2NXW TPP 38.6364
7 3IAE D7K 41.0985
8 3IAE D7K 41.0985
9 5WKC TP9 44.3182
10 5WKC TP9 44.3182
11 5WKC TP9 44.3182
12 1T9D FAD 44.3182
13 1T9D P25 44.3182
14 1T9D 1MM 44.3182
15 1T9D PYD 44.3182
16 1T9D 1MM 44.3182
17 1T9D P25 44.3182
18 1T9D FAD 44.3182
19 1T9D PYD 44.3182
APoc FAQ
Feedback