Receptor
PDB id Resolution Class Description Source Keywords
2A85 2.5 Å EC: 1.1.99.31 CRYSTAL STRUCTURE OF THE G81A MUTANT OF THE ACTIVE CHIMERA O MANDELATE DEHYDROGENASE IN COMPLEX WITH ITS SUBSTRATE 2- H YDROXYOCTANOATE PSEUDOMONAS PUTIDA, SPINACIA OLERACEA TIM BARREL HYDROXY ACID OXIDIZING ENZYME OXIDOREDUCTASE
Ref.: STRUCTURES OF THE G81A MUTANT FORM OF THE ACTIVE CH (S)-MANDELATE DEHYDROGENASE AND ITS COMPLEX WITH TW SUBSTRATES. ACTA CRYSTALLOGR.,SECT.D V. 65 543 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:390;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
HOC A:462;
Valid;
none;
submit data
160.211 C8 H16 O3 CCCCC...
MES A:890;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1P4C 1.35 Å EC: 1.1.99.31 HIGH RESOLUTION STRUCTURE OF OXIDIZED ACTIVE MUTANT OF (S)-M DEHYDROGENASE PSEUDOMONAS PUTIDA, SPINACIA OLERACEA TIM BARREL HYDROXY ACID OXIDIZING ENZYME OXIDOREDUCTASE
Ref.: HIGH RESOLUTION STRUCTURES OF AN OXIDIZED AND REDUC FLAVOPROTEIN: THE WATER SWITCH IN A SOLUBLE FORM OF (S)-MANDELATE DEHYDROGENASE J.BIOL.CHEM. V. 279 3749 2004
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1P5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2A7N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1HUV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2A85 - HOC C8 H16 O3 CCCCCC[C@@....
5 3GIY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1P4C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2A7P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1P5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2A7N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1HUV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2A85 - HOC C8 H16 O3 CCCCCC[C@@....
5 3GIY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1P4C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2A7P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 6BFG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6R9V - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 6RHT - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 6A0V - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 5ZZX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 6A19 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 6A1A - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 6A1H - 9O9 C18 H22 N3 O9 P Cc1cc2c(cc....
8 5ZZZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5ZZS - BEZ C7 H6 O2 c1ccc(cc1)....
10 6A0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 6A21 - 9OR C20 H25 N4 O12 P Cc1cc2c(cc....
12 6A0G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 6A1M - 9O9 C18 H22 N3 O9 P Cc1cc2c(cc....
14 6A0O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 6A1R - 9OC C25 H29 N4 O10 P Cc1cc2c(cc....
16 6A13 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 5ZZP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 6A0Y - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 6A23 - 173 C8 H6 O3 c1ccc(cc1)....
20 5ZZR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 6A0D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 6A1L - BEZ C7 H6 O2 c1ccc(cc1)....
23 6A08 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 5ZZY - 2OP C3 H6 O3 C[C@@H](C(....
25 5ZZQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 6A1P - 9O9 C18 H22 N3 O9 P Cc1cc2c(cc....
27 6A11 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 6A00 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 1AL8 Ki = 4.8 uM DHP C14 H23 N O3 CCCCCCCCCC....
30 1GOX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
31 3SGZ - HO6 C10 H8 N2 O2 S2 Cc1ccc(cc1....
32 1TB3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 1P5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 2A7N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
35 1HUV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
36 2A85 - HOC C8 H16 O3 CCCCCC[C@@....
37 3GIY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 1P4C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
39 2A7P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
40 1KBI - PYR C3 H4 O3 CC(=O)C(=O....
41 1FCB - PYR C3 H4 O3 CC(=O)C(=O....
42 6DVI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 6DVH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
44 6BFG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
45 2RDW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
46 2RDT Ki ~ 15 nM 2RD C15 H27 N3 O2 S CCCCCCCCCC....
47 2RDU - GLV C2 H2 O3 C(=O)C(=O)....
48 2J6X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
49 4YL2 - PYR C3 H4 O3 CC(=O)C(=O....
50 2DU2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
51 2E77 - PYR C3 H4 O3 CC(=O)C(=O....
52 2ZFA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
53 4RJE - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
54 2NLI - LAC C3 H6 O3 C[C@H](C(=....
55 1KBJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 18
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 UBG 0.534351 0.888889
9 5DD 0.475248 0.972603
10 LFN 0.475 0.643836
11 C3F 0.473684 0.74359
12 CF4 0.463918 0.734177
13 FAY 0.446043 0.864198
14 FNR 0.444444 0.909091
15 RFL 0.442857 0.845238
16 4LS 0.411215 0.875
17 1VY 0.406593 0.769231
18 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: HOC; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 HOC 1 1
2 5UF 0.461538 0.821429
3 HXD 0.45 0.821429
4 FTT 0.45 0.821429
5 2HG 0.411765 0.62963
6 SHV 0.411765 0.8
7 S2G 0.411765 0.62963
8 OCA 0.4 0.769231
Similar Ligands (3D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 10
No: Ligand Similarity coefficient
1 7O6 0.9670
2 4X4 0.8996
3 4LU 0.8884
4 E2U 0.8865
5 HDF 0.8834
6 AFQ 0.8817
7 E2X 0.8805
8 E89 0.8698
9 1WJ 0.8673
10 FZZ 0.8606
Ligand no: 2; Ligand: HOC; Similar ligands found: 40
No: Ligand Similarity coefficient
1 MLZ 1.0000
2 EXY 0.9637
3 MLY 0.9569
4 LYS 0.9553
5 3H2 0.9520
6 ARG 0.9487
7 SLZ 0.9432
8 OOG 0.9407
9 NPI 0.9403
10 UN1 0.9361
11 PBN 0.9354
12 GGB 0.9296
13 CUW 0.9289
14 NNH 0.9284
15 7XA 0.9268
16 AG2 0.9256
17 GRQ 0.9195
18 DAR 0.9146
19 DIR 0.9115
20 NWH 0.9069
21 DHH 0.9060
22 3GZ 0.9056
23 5XA 0.9047
24 8SZ 0.9038
25 NMH 0.9030
26 OYA 0.9023
27 7C3 0.9012
28 AHN 0.8956
29 FXY 0.8935
30 DLY 0.8925
31 IAR 0.8902
32 9YT 0.8895
33 UNA 0.8890
34 1N5 0.8829
35 DDK 0.8814
36 11C 0.8810
37 M1T 0.8772
38 X1R 0.8727
39 BHH 0.8718
40 HIC 0.8650
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1P4C; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1p4c.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1P4C; Ligand: FMN; 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: 1p4c.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1P4C; Ligand: FMN; 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: 1p4c.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1P4C; Ligand: FMN; 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: 1p4c.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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