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 218 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 176 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 143 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 PNA 0.577465 0.862069
4 GLA NPO 0.577465 0.862069
5 147 0.577465 0.862069
6 MBE 0.577465 0.862069
7 NBZ GLA 0.577465 0.862069
8 PNW 0.577465 0.862069
9 PNG 0.577465 0.862069
10 NSQ 0.539474 0.71831
11 KHP 0.535211 0.8
12 NGB 0.488095 0.896552
13 NPJ 0.470588 0.896552
14 RCB 0.45977 0.896552
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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found: 22
This union binding pocket(no: 6) in the query (biounit: 2f2h.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5WZN A2G 0.01289 0.4159 1.40625
2 5E1Q LAT GLA 0.004718 0.443 1.98473
3 1F1V DHY 0.02538 0.401 2.47678
4 1O68 KIV 0.02817 0.40275 2.54545
5 3R6U CHT 0.001212 0.48909 2.8169
6 4Z1D PEP 0.01993 0.41115 3.62319
7 5GNX BGC 0.01784 0.41416 3.85439
8 5UN9 NHT 0.005534 0.42532 4.16667
9 1Y9Q MED 0.0311 0.40103 6.25
10 5NBW 8SK 0.01115 0.41074 7.00935
11 5M12 7D0 0.00008171 0.51284 13.5652
12 4AMW 5DI 0.0000004932 0.65222 21.0867
13 5DKY NOJ 0.000000618 0.58994 24.9677
14 3L4U DSK 0.000000406 0.56305 28.7193
15 3WEO ACR GLC GLC GLC GLC 0.001338 0.4292 28.7193
16 5X7Q BGC 0.0005628 0.47701 29.8836
17 5H9O GLC 0.0000006233 0.61399 30.7891
18 5HJO XD3 0.0000007514 0.5012 30.7891
19 4B9Z ACR 0.0000006901 0.5878 33.3765
20 3LPP KTL 0.0000003432 0.53369 34.1527
21 5AEE NSQ 0.000004112 0.56004 35.5685
22 5F7U GLC GLC GLC 0.00003353 0.51846 37.2574
Pocket No.: 7; Query (leader) PDB : 2F2H; Ligand: XTG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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