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 (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 : 2NXW; Ligand: TPP; Similar sites found with APoc: 8
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 FAD 38.0531
3 1T9D 1MM 38.0531
4 1T9D PYD 38.0531
5 1T9D P25 38.0531
6 1T9D PYD 38.0531
7 1T9D 1MM 38.0531
8 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: 8
This union binding pocket(no: 3) in the query (biounit: 2nxw.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1T9D 1MM 38.0531
2 1T9D FAD 38.0531
3 1T9D P25 38.0531
4 1T9D PYD 38.0531
5 1T9D FAD 38.0531
6 1T9D PYD 38.0531
7 1T9D 1MM 38.0531
8 1T9D P25 38.0531
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: 29
This union binding pocket(no: 5) in the query (biounit: 2nxw.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1UPA TPP 19.7208
2 5WKC TP9 38.0531
3 5WKC TP9 38.0531
4 5WKC TP9 38.0531
5 5WKC AUJ 38.0531
6 1T9D PYD 38.0531
7 1T9D PYD 38.0531
8 1T9D 1MM 38.0531
9 1T9D PYD 38.0531
10 1T9D P25 38.0531
11 1T9D FAD 38.0531
12 1T9D FAD 38.0531
13 1T9D PYD 38.0531
14 1T9D P25 38.0531
15 1T9D 1MM 38.0531
16 1T9D P22 38.0531
17 1T9D P22 38.0531
18 1YBH P22 38.5841
19 6QSI TPP 38.6364
20 6QSI TPP 38.6364
21 1OZH HE3 38.9381
22 1OZH HE3 38.9381
23 4RJK TPP 39.115
24 4RJK TDL 39.115
25 2VK4 TPP 41.9183
26 2VK4 TPP 41.9183
27 2VK4 TPP 41.9183
28 2VK4 TPP 41.9183
29 1QPB TPP 42.0959
Pocket No.: 6; Query (leader) PDB : 2NXW; Ligand: TPP; Similar sites found with APoc: 29
This union binding pocket(no: 6) in the query (biounit: 2nxw.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1UPA TPP 19.7208
2 5WKC TP9 38.0531
3 5WKC TP9 38.0531
4 5WKC TP9 38.0531
5 1T9D PYD 38.0531
6 5WKC AUJ 38.0531
7 1T9D PYD 38.0531
8 1T9D FAD 38.0531
9 1T9D P25 38.0531
10 1T9D PYD 38.0531
11 1T9D 1MM 38.0531
12 1T9D FAD 38.0531
13 1T9D PYD 38.0531
14 1T9D P25 38.0531
15 1T9D 1MM 38.0531
16 1T9D P22 38.0531
17 1T9D P22 38.0531
18 1YBH P22 38.5841
19 6QSI TPP 38.6364
20 6QSI TPP 38.6364
21 1OZH HE3 38.9381
22 1OZH HE3 38.9381
23 4RJK TPP 39.115
24 4RJK TDL 39.115
25 2VK4 TPP 41.9183
26 2VK4 TPP 41.9183
27 2VK4 TPP 41.9183
28 2VK4 TPP 41.9183
29 1QPB TPP 42.0959
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