Receptor
PDB id Resolution Class Description Source Keywords
5ESO 2.05 Å EC: 2.2.1.9 CRYSTAL STRUCTURE OF M. TUBERCULOSIS MEND WITH THDP, MG2+ AN ISOCHORISMATE BOUND MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) MENAQUINONE BIOSYNTHESIS MEND 2-SUCCINYL-5-ENOLPYRUVYL-6-HCYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE THIAMIN-DIPHOSPHATE ENZYME PYRUVATE OXIDASE FAMILY TRANSFERASE
Ref.: STRUCTURAL VIEWS ALONG THE MYCOBACTERIUM TUBERCULOS REACTION PATHWAY ILLUMINATE KEY ASPECTS OF THIAMIN DIPHOSPHATE-DEPENDENT ENZYME MECHANISMS. STRUCTURE V. 24 1167 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME D:603;
C:606;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S C(CS)...
ISC B:602;
A:602;
Valid;
Valid;
none;
none;
submit data
226.183 C10 H10 O6 C=C(C...
MG B:601;
D:601;
A:601;
C:601;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
FMT C:604;
C:603;
A:603;
B:603;
B:604;
C:602;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
GOL B:605;
A:604;
A:605;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TDP D:602;
C:605;
Valid;
Valid;
none;
none;
submit data
424.306 C12 H18 N4 O7 P2 S Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ESO 2.05 Å EC: 2.2.1.9 CRYSTAL STRUCTURE OF M. TUBERCULOSIS MEND WITH THDP, MG2+ AN ISOCHORISMATE BOUND MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) MENAQUINONE BIOSYNTHESIS MEND 2-SUCCINYL-5-ENOLPYRUVYL-6-HCYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE THIAMIN-DIPHOSPHATE ENZYME PYRUVATE OXIDASE FAMILY TRANSFERASE
Ref.: STRUCTURAL VIEWS ALONG THE MYCOBACTERIUM TUBERCULOS REACTION PATHWAY ILLUMINATE KEY ASPECTS OF THIAMIN DIPHOSPHATE-DEPENDENT ENZYME MECHANISMS. STRUCTURE V. 24 1167 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5ESU - TOI C26 H35 N4 O16 P2 S [H]/N=C/1C....
2 5ESS - TOG C16 H24 N4 O10 P2 S Cc1c(sc([n....
3 5ESO - ISC C10 H10 O6 C=C(C(=O)O....
4 5ESD - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5ESU - TOI C26 H35 N4 O16 P2 S [H]/N=C/1C....
2 5ESS - TOG C16 H24 N4 O10 P2 S Cc1c(sc([n....
3 5ESO - ISC C10 H10 O6 C=C(C(=O)O....
4 5ESD - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5ESU - TOI C26 H35 N4 O16 P2 S [H]/N=C/1C....
2 5ESS - TOG C16 H24 N4 O10 P2 S Cc1c(sc([n....
3 5ESO - ISC C10 H10 O6 C=C(C(=O)O....
4 5ESD - TDP C12 H18 N4 O7 P2 S Cc1c(sc[n+....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ISC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ISC 1 1
2 QLI 0.55102 0.714286
Ligand no: 2; Ligand: TDP; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 TDP 1 1
2 TPP 0.84 0.985714
3 V4E 0.797468 0.985714
4 TPS 0.77027 0.942857
5 TMV 0.75 0.944444
6 VNP 0.703704 0.945205
7 N1T 0.674699 1
8 2TP 0.609195 0.918919
9 VIB 0.605263 0.760563
10 5SR 0.582418 0.958333
11 FTP 0.574713 0.847222
12 O2T 0.546392 0.896104
13 PYI 0.483871 0.873239
14 HTL 0.474227 0.945205
15 TDW 0.474227 0.958333
16 AUJ 0.47 0.907895
17 THV 0.46 0.945205
18 TD6 0.457143 0.907895
19 WWF 0.455446 0.92
20 TOG 0.451923 0.907895
21 TPW 0.451613 0.885714
22 THY 0.45098 0.932432
23 TD8 0.448598 0.907895
24 TD9 0.448598 0.907895
25 THW 0.447619 0.945205
26 TDL 0.446602 0.884615
27 TDK 0.442308 0.907895
28 D7K 0.415929 0.896104
29 TPU 0.410526 0.828947
30 R1T 0.405941 0.873239
31 S1T 0.405941 0.873239
32 T5X 0.403509 0.884615
33 T6F 0.403509 0.884615
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ESO; Ligand: ISC; 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: 5eso.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5ESO; Ligand: TDP; 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: 5eso.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5ESO; Ligand: TDP; 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: 5eso.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5ESO; Ligand: ISC; 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: 5eso.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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