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...
View in 3D viewer
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: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 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: 39
This union binding pocket(no: 1) in the query (biounit: 5m42.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G6K FAD 0.0009046 0.46758 None
2 3G6K POP 0.0008965 0.46493 None
3 1U70 MTX 0.02018 0.41416 1.6129
4 1U70 NDP 0.02018 0.41416 1.6129
5 1VEM GLC GLC 0.02119 0.40004 1.79211
6 1VBJ NAP 0.01512 0.40446 2.15054
7 3QCQ 3Q0 0.03489 0.42249 2.50896
8 1OUK 084 0.0445 0.42237 2.50896
9 2WSI FAD 0.001218 0.41009 2.50896
10 3APT FAD 0.00007393 0.51074 2.86738
11 1ZPT FAD 0.0007887 0.47802 2.86738
12 3B4Y F42 0.002001 0.43744 3.08989
13 5A07 GDP 0.01206 0.40405 3.22581
14 5EOB 5QQ 0.0473 0.4009 3.22581
15 5A5W GUO 0.01447 0.41766 3.55731
16 4FFG LBS 0.004172 0.42071 5.01792
17 4RW3 IPD 0.007623 0.4181 5.01792
18 2ZRU FMN 0.02587 0.40242 5.01792
19 2YIP YIO 0.02633 0.4084 5.07246
20 1UJP CIT 0.003076 0.41349 5.16605
21 2XG9 NOJ GLC 0.02724 0.40032 5.37634
22 1Q6D GLC GLC 0.01395 0.41545 5.73477
23 2FB3 GTP 0.01484 0.40613 6.09319
24 4WCX ALA 0.02268 0.40237 6.45161
25 2G50 PYR 0.002199 0.44697 7.16846
26 3FGC FMN 0.000007277 0.54375 7.52688
27 2YMZ LAT 0.009305 0.4257 8.46154
28 1D1G NDP 0.01357 0.40247 8.92857
29 4RL4 PPV 0.01143 0.41356 10.3774
30 1UNQ 4IP 0.01381 0.41068 10.4
31 2TPS TPS 0.008232 0.41403 10.5727
32 3QH2 3NM 0.004435 0.43476 22.1719
33 1U72 MTX 0.03634 0.40674 22.5806
34 1U72 NDP 0.03634 0.40674 22.5806
35 1TIW TFB 0.00003117 0.58314 46.2366
36 1TIW FAD 0.00003117 0.58314 46.2366
37 4O8A FAD 0.0000196 0.58286 46.595
38 5KF6 TFB 0.000000000004912 0.86255 46.9534
39 5KF6 FAD 0.000000000004912 0.86255 46.9534
Feedback