Receptor
PDB id Resolution Class Description Source Keywords
2NXW 1.5 Å EC: 4.1.1.43 CRYSTAL STRUCTURE OF PHENYLPYRUVATE DECARBOXYLASE OF AZOSPIR BRASILENSE AZOSPIRILLUM BRASILENSE THIAMINE PYROPHOSPHATE ASYMMETRIC DIMER OF DIMERS OPEN ACTLOOPS LYASE
Ref.: THE CRYSTAL STRUCTURE OF PHENYLPYRUVATE DECARBOXYLA AZOSPIRILLUM BRASILENSE AT 1.5 A RESOLUTION. IMPLIC FOR ITS CATALYTIC AND REGULATORY MECHANISM. FEBS J. V. 274 2363 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:4003;
B:4004;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
GOL A:3002;
B:3001;
B:3003;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:4002;
B:4001;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
TPP A:2002;
B:2001;
Valid;
Valid;
none;
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
2NXW 1.5 Å EC: 4.1.1.43 CRYSTAL STRUCTURE OF PHENYLPYRUVATE DECARBOXYLASE OF AZOSPIR BRASILENSE AZOSPIRILLUM BRASILENSE THIAMINE PYROPHOSPHATE ASYMMETRIC DIMER OF DIMERS OPEN ACTLOOPS LYASE
Ref.: THE CRYSTAL STRUCTURE OF PHENYLPYRUVATE DECARBOXYLA AZOSPIRILLUM BRASILENSE AT 1.5 A RESOLUTION. IMPLIC FOR ITS CATALYTIC AND REGULATORY MECHANISM. FEBS J. V. 274 2363 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Q5Q - KPV C11 H12 O3 c1ccc(cc1)....
2 2NXW - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 2Q5O - PPY C9 H8 O3 c1ccc(cc1)....
4 2Q5L - R1T C15 H23 N3 O8 P2 S Cc1c(sc(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Q5Q - KPV C11 H12 O3 c1ccc(cc1)....
2 2NXW - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 2Q5O - PPY C9 H8 O3 c1ccc(cc1)....
4 2Q5L - R1T C15 H23 N3 O8 P2 S Cc1c(sc(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2Q5Q - KPV C11 H12 O3 c1ccc(cc1)....
2 2NXW - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 2Q5O - PPY C9 H8 O3 c1ccc(cc1)....
4 2Q5L - R1T C15 H23 N3 O8 P2 S Cc1c(sc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TPP; Similar ligands found: 47
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 TMV 0.769231 0.958333
6 2TP 0.725 0.932432
7 VNP 0.721519 0.958904
8 VIB 0.621622 0.75
9 PYI 0.581395 0.887324
10 TDW 0.566667 0.972222
11 HTL 0.566667 0.958904
12 AUJ 0.55914 0.921053
13 N1T 0.556818 0.985714
14 FTP 0.551724 0.835616
15 THV 0.548387 0.958904
16 TPW 0.546512 0.9
17 WWF 0.542553 0.933333
18 TD6 0.540816 0.921053
19 THY 0.536842 0.945946
20 TOG 0.536082 0.921053
21 TDL 0.53125 0.897436
22 THW 0.530612 0.958904
23 TD8 0.53 0.921053
24 TD9 0.53 0.921053
25 TDK 0.525773 0.921053
26 D7K 0.490566 0.909091
27 S1T 0.489362 0.887324
28 R1T 0.489362 0.887324
29 TPU 0.483146 0.842105
30 5SR 0.479167 0.945205
31 T6F 0.476636 0.897436
32 T5X 0.476636 0.897436
33 1U0 0.474227 0.84
34 8PA 0.459459 0.945946
35 8FL 0.457447 0.894737
36 8EO 0.457447 0.92
37 TZD 0.451613 0.883117
38 O2T 0.45098 0.909091
39 TDM 0.443299 0.894737
40 8EL 0.442105 0.894737
41 G8G 0.44086 0.805195
42 TDN 0.415842 0.871795
43 THD 0.411765 0.839506
44 8N9 0.411765 0.839506
45 MP5 0.407895 0.676056
46 TD7 0.40566 0.85
47 DPX 0.4 0.734177
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NXW; Ligand: TPP; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2nxw.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1T9D P25 38.0531
2 1T9D 1MM 38.0531
3 1T9D FAD 38.0531
Pocket No.: 2; Query (leader) PDB : 2NXW; Ligand: TPP; 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: 2nxw.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2NXW; Ligand: TPP; 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: 2nxw.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2NXW; Ligand: TPP; 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: 2nxw.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2NXW; Ligand: TPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2nxw.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2NXW; Ligand: TPP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2nxw.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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