Receptor
PDB id Resolution Class Description Source Keywords
2F2H 1.95 Å EC: 3.-.-.- STRUCTURE OF THE YICI THIOSUGAR MICHAELIS COMPLEX ESCHERICHIA COLI BETA8ALPHA8 BARREL HYDROLASE
Ref.: EXPANDING THE THIOGLYCOLIGASE STRATEGY TO THE SYNTH ALPHA-LINKED THIOGLYCOSIDES ALLOWS STRUCTURAL INVES OF THE PARENT ENZYME/SUBSTRATE COMPLEX J.AM.CHEM.SOC. V. 128 2202 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:3024;
A:3028;
A:3029;
B:3025;
B:3026;
C:3023;
C:3027;
C:3030;
D:3031;
D:3032;
E:3033;
E:3035;
F:3022;
F:3034;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MPO B:3010;
C:3011;
D:3012;
E:3013;
F:3014;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
209.263 C7 H15 N O4 S C1COC...
SO4 A:3008;
B:3006;
C:3005;
D:3002;
E:3004;
E:3009;
F:3001;
F:3003;
F:3007;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
XTG A:3015;
B:3016;
C:3017;
D:3018;
E:3019;
F:3020;
F:3021;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
Ki = 2 uM
449.43 C17 H23 N O11 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2F2H 1.95 Å EC: 3.-.-.- STRUCTURE OF THE YICI THIOSUGAR MICHAELIS COMPLEX ESCHERICHIA COLI BETA8ALPHA8 BARREL HYDROLASE
Ref.: EXPANDING THE THIOGLYCOLIGASE STRATEGY TO THE SYNTH ALPHA-LINKED THIOGLYCOSIDES ALLOWS STRUCTURAL INVES OF THE PARENT ENZYME/SUBSTRATE COMPLEX J.AM.CHEM.SOC. V. 128 2202 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 2F2H Ki = 2 uM XTG C17 H23 N O11 S c1cc(ccc1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2F2H Ki = 2 uM XTG C17 H23 N O11 S c1cc(ccc1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 2F2H Ki = 2 uM XTG C17 H23 N O11 S c1cc(ccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XTG; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 XTG 1 1
2 GAL NPO 0.577465 0.862069
3 147 0.577465 0.862069
4 PNW 0.577465 0.862069
5 PNA 0.577465 0.862069
6 MBE 0.577465 0.862069
7 PNG 0.577465 0.862069
8 NBZ GLA 0.577465 0.862069
9 NSQ 0.539474 0.71831
10 KHP 0.535211 0.8
11 NGB 0.488095 0.896552
12 NPJ 0.470588 0.896552
13 RCB 0.45977 0.896552
14 C3G 0.443038 0.745763
15 XYS XYS NPO 0.435294 0.912281
16 PNJ 0.419753 0.793651
17 GAA 0.414634 0.847458
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2F2H; Ligand: XTG; 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: 2f2h.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2F2H; Ligand: XTG; 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: 2f2h.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2F2H; Ligand: XTG; 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: 2f2h.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2F2H; Ligand: XTG; 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: 2f2h.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2f2h.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2f2h.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2f2h.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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