Receptor
PDB id Resolution Class Description Source Keywords
5EXE 1.88 Å EC: 1.2.7.10 CRYSTAL STRUCTURE OF OXALATE OXIDOREDUCTASE FROM MOORELLA THERMOACETICA BOUND WITH CARBOXY-TPP ADDUCT MOORELLA THERMOACETICA (STRAIN ATCC 39ORGANISM_TAXID: 264732 OXALATE OXIDOREDUCTASE OFOR THIAMINE
Ref.: ONE-CARBON CHEMISTRY OF OXALATE OXIDOREDUCTASE CAPT X-RAY CRYSTALLOGRAPHY. PROC.NATL.ACAD.SCI.USA V. 113 320 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA F:404;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
SF4 E:401;
B:401;
C:401;
F:401;
B:402;
E:402;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
351.64 Fe4 S4 [S]12...
MG F:403;
C:404;
C:403;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
5SR F:402;
C:402;
 Valid;
Valid;
 none;
none;
 submit data
468.316 C13 H18 N4 O9 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EXE 1.88 Å EC: 1.2.7.10 CRYSTAL STRUCTURE OF OXALATE OXIDOREDUCTASE FROM MOORELLA THERMOACETICA BOUND WITH CARBOXY-TPP ADDUCT MOORELLA THERMOACETICA (STRAIN ATCC 39ORGANISM_TAXID: 264732 OXALATE OXIDOREDUCTASE OFOR THIAMINE
Ref.: ONE-CARBON CHEMISTRY OF OXALATE OXIDOREDUCTASE CAPT X-RAY CRYSTALLOGRAPHY. PROC.NATL.ACAD.SCI.USA V. 113 320 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5EXD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 5C4I - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 5EXE - 5SR C13 H18 N4 O9 P2 S Cc1c(sc([n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5EXD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 5C4I - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 5EXE - 5SR C13 H18 N4 O9 P2 S Cc1c(sc([n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5EXD - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
2 5C4I - TPP C12 H19 N4 O7 P2 S Cc1c(sc[n+....
3 5EXE - 5SR C13 H18 N4 O9 P2 S Cc1c(sc([n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5SR; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 5SR 1 1
2 O2T 0.711111 0.935065
3 HTL 0.709302 0.959459
4 TDP 0.582418 0.958333
5 TDL 0.57732 0.923077
6 TOG 0.565657 0.947368
7 TDW 0.56383 0.945946
8 AUJ 0.556701 0.922078
9 TD6 0.554455 0.947368
10 THV 0.546392 0.933333
11 TD9 0.543689 0.947368
12 TD8 0.543689 0.947368
13 WWF 0.540816 0.909091
14 THY 0.535354 0.921053
15 THW 0.529412 0.933333
16 TDK 0.524752 0.897436
17 8PA 0.5 0.921053
18 D7K 0.490909 0.886076
19 TPP 0.479167 0.945205
20 T5X 0.477477 0.875
21 T6F 0.477477 0.875
22 V4E 0.474747 0.945205
23 TMV 0.44 0.906667
24 PYI 0.434343 0.837838
25 TPW 0.43299 0.849315
26 R1T 0.431373 0.837838
27 S1T 0.431373 0.837838
28 TDP DX5 0.422414 0.873418
29 TPS 0.421053 0.90411
30 1Y7 TDP 0.420168 0.873418
31 1U0 0.419048 0.794872
32 TPU 0.408163 0.797468
33 N1T 0.401961 0.958333
Similar Ligands (3D)
Ligand no: 1; Ligand: 5SR; Similar ligands found: 14
No: Ligand Similarity coefficient
1 TDM 0.9546
2 TDN 0.9500
3 TZD 0.9410
4 8N9 0.9227
5 TDP COI 0.8991
6 THD 0.8958
7 TPP PYR 0.8826
8 G8G 0.8802
9 1TP 0.8707
10 8FL 0.8656
11 8EF 0.8623
12 8EL 0.8621
13 8EO 0.8575
14 HE3 0.8564
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EXE; Ligand: 5SR; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 5exe.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 2C42 TPP 35.443
2 2C42 PYR 35.443
3 2C42 TPP 35.443
4 2C42 PYR 35.443
Pocket No.: 2; Query (leader) PDB : 5EXE; Ligand: 5SR; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 5exe.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2C42 PYR 35.443
2 2C42 TPP 35.443
3 2C42 PYR 35.443
4 2C42 TPP 35.443
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