Receptor
PDB id Resolution Class Description Source Keywords
2A7P 2.2 Å EC: 1.1.99.31 CRYSTAL STRUCTURE OF THE G81A MUTANT OF THE ACTIVE CHIMERA O MANDELATE DEHYDROGENASE IN COMPLEX WITH ITS SUBSTRATE 3-IND 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
3IL A:410;
Valid;
none;
submit data
205.21 C11 H11 N O3 c1ccc...
FMN A:390;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
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 (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1AL8 Ki = 4.8 uM DHP C14 H23 N O3 CCCCCCCCCC....
2 1GOX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3SGZ - HO6 C10 H8 N2 O2 S2 Cc1ccc(cc1....
4 1TB3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 1P5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2A7N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1HUV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 2A85 - HOC C8 H16 O3 CCCCCC[C@@....
9 3GIY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1P4C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2A7P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1KBI - PYR C3 H4 O3 CC(=O)C(=O....
13 1FCB - PYR C3 H4 O3 CC(=O)C(=O....
14 6BFG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 2RDW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 2RDT Ki ~ 15 nM 2RD C15 H27 N3 O2 S CCCCCCCCCC....
17 2RDU - GLV C2 H2 O3 C(=O)C(=O)....
18 2J6X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 4YL2 - PYR C3 H4 O3 CC(=O)C(=O....
20 2DU2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 2E77 - PYR C3 H4 O3 CC(=O)C(=O....
22 2ZFA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 4RJE - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
24 2NLI - LAC C3 H6 O3 C[C@H](C(=....
25 1KBJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3IL; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 3IL 1 1
2 4Z9 1 1
3 DTR 0.666667 0.75
4 TRP 0.666667 0.75
5 IAC 0.54902 0.870968
6 R59 0.546875 0.622222
7 R38 0.546875 0.622222
8 TR7 0.534483 0.625
9 IOP 0.528302 0.84375
10 TSR 0.509804 0.605263
11 3IB 0.5 0.818182
12 ITW 0.5 0.714286
13 TRP GLY 0.484375 0.608696
14 IAV 0.46875 0.674419
15 IAD 0.46875 0.674419
16 IAG 0.466667 0.674419
17 9BF 0.464286 0.628571
18 C5Q 0.408451 0.651163
Ligand no: 2; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
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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