Receptor
PDB id Resolution Class Description Source Keywords
5M42 2.2 Å EC: 1.5.5.2 STRUCTURE OF THERMUS THERMOPHILUS L-PROLINE DEHYDROGENASE LA ALPHA HELICES A, B AND C THERMUS THERMOPHILUS HB27 BETA8-ALPHA8-BARREL FLAVOENZYME OXIDOREDUCTASE
Ref.: PROLINE DEHYDROGENASE FROM THERMUS THERMOPHILUS DOE DISCRIMINATE BETWEEN FAD AND FMN AS COFACTOR. SCI REP V. 7 43880 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:2001;
Valid;
none;
Kd = 19.5 nM
456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M42 2.2 Å EC: 1.5.5.2 STRUCTURE OF THERMUS THERMOPHILUS L-PROLINE DEHYDROGENASE LA ALPHA HELICES A, B AND C THERMUS THERMOPHILUS HB27 BETA8-ALPHA8-BARREL FLAVOENZYME OXIDOREDUCTASE
Ref.: PROLINE DEHYDROGENASE FROM THERMUS THERMOPHILUS DOE DISCRIMINATE BETWEEN FAD AND FMN AS COFACTOR. SCI REP V. 7 43880 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M42 Kd = 19.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2G37 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 5M42 Kd = 19.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2G37 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 5M42 Kd = 19.5 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 4H6Q Ki = 38 mM TFB C5 H8 O3 C1C[C@H](O....
4 4H6R - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 9O9 0.574468 0.934211
4 RS3 0.571429 0.831169
5 FAD 0.543307 0.876543
6 FAS 0.543307 0.876543
7 FAE 0.539062 0.865854
8 5DD 0.475248 0.972603
9 LFN 0.475 0.643836
10 C3F 0.473684 0.74359
11 CF4 0.463918 0.734177
12 FAY 0.446043 0.864198
13 FNR 0.444444 0.909091
14 RFL 0.442857 0.845238
15 4LS 0.411215 0.875
16 1VY 0.406593 0.769231
17 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M42; Ligand: FMN; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 5m42.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1TIW FAD 46.2366
2 1TIW TFB 46.2366
3 4O8A FAD 46.595
4 4O8A FAD 46.595
5 5KF6 FAD 46.9534
6 5KF6 FAD 46.9534
7 5KF6 FAD 46.9534
8 5KF6 TFB 46.9534
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