Receptor
PDB id Resolution Class Description Source Keywords
4QE4 1.7 Å EC: 5.3.1.5 ROOM TEMPERATURE X-RAY STRUCTURE OF D-XYLOSE ISOMERASE IN CO TWO NI2+ IONS AND L-RIBULOSE STREPTOMYCES RUBIGINOSUS TIM BARREL SUGAR ISOMERASE MONOSACCHARIDES ISOMERASE
Ref.: L-ARABINOSE BINDING, ISOMERIZATION, AND EPIMERIZATI D-XYLOSE ISOMERASE: X-RAY/NEUTRON CRYSTALLOGRAPHIC MOLECULAR SIMULATION STUDY. STRUCTURE V. 22 1287 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NI A:403;
A:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
34V A:404;
Valid;
none;
submit data
150.13 C5 H10 O5 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GYI 1.6 Å EC: 5.3.1.5 DESIGN, SYNTHESIS, AND CHARACTERIZATION OF A POTENT XYLOSE I INHIBITOR, D-THREONOHYDROXAMIC ACID, AND HIGH-RESOLUTION X-C RYSTALLOGRAPHIC STRUCTURE OF THE ENZYME-INHIBITOR COMPLEX STREPTOMYCES OLIVOCHROMOGENES ISOMERASE(INTRAMOLECULAR OXIDOREDUCTASE)
Ref.: DESIGN, SYNTHESIS, AND CHARACTERIZATION OF A POTENT ISOMERASE INHIBITOR, D-THREONOHYDROXAMIC ACID, AND HIGH-RESOLUTION X-RAY CRYSTALLOGRAPHIC STRUCTURE OF ENZYME-INHIBITOR COMPLEX BIOCHEMISTRY V. 34 3742 1995
Members (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1S5M - GLC C6 H12 O6 C([C@@H]1[....
2 3KBM - GLC C6 H12 O6 C([C@@H]1[....
3 4QEH - 32O C5 H10 O5 C([C@H]1[C....
4 3U3H - 03W C3 H8 O4 C([C@H](C(....
5 1XID - ASC C6 H8 O6 C([C@@H]([....
6 4DUO - XYL C5 H12 O5 C([C@@H](C....
7 4QE5 - RUU C5 H10 O5 C1[C@@H]([....
8 1XIH - SOR C6 H14 O6 C([C@@H]([....
9 4ZBC - GLC C6 H12 O6 C([C@@H]1[....
10 4QEE - Z6J C5 H10 O5 C([C@H]1[C....
11 1XIG - XYL C5 H12 O5 C([C@@H](C....
12 1XYC - 3MF C7 H14 O6 CO[C@@H]([....
13 5ZYE - GLC C6 H12 O6 C([C@@H]1[....
14 2XIS - XYL C5 H12 O5 C([C@@H](C....
15 1XYM - GLO C6 H12 O6 C([C@H]([C....
16 8XIA - XLS C5 H10 O5 C([C@H]([C....
17 1XIJ - THE C4 H7 O5 C([C@H]([C....
18 4XIS - XLS C5 H10 O5 C([C@H]([C....
19 1GW9 - LXC C5 H10 O5 C1[C@@H]([....
20 1XIC - XLS C5 H10 O5 C([C@H]([C....
21 1XII - XUL C5 H10 O5 C([C@H]([C....
22 4ZB5 - GLC C6 H12 O6 C([C@@H]1[....
23 1XYB - GLO C6 H12 O6 C([C@H]([C....
24 4ZB2 - FRU C6 H12 O6 C([C@@H]1[....
25 4QE4 - 34V C5 H10 O5 C1[C@@H]([....
26 4ZB0 - GLC C6 H12 O6 C([C@@H]1[....
27 2GYI Ki = 100 nM HYA C4 H9 N O5 C([C@H]([C....
28 4QE1 - RUU C5 H10 O5 C1[C@@H]([....
29 1S5N - XYL C5 H12 O5 C([C@@H](C....
30 1XIF - GLC C6 H12 O6 C([C@@H]1[....
31 3XIS - XLS C5 H10 O5 C([C@H]([C....
32 1XIE - ASO C6 H12 O5 C1[C@@H]([....
33 3KBN - GLO C6 H12 O6 C([C@H]([C....
70% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1S5M - GLC C6 H12 O6 C([C@@H]1[....
2 3KBM - GLC C6 H12 O6 C([C@@H]1[....
3 4QEH - 32O C5 H10 O5 C([C@H]1[C....
4 3U3H - 03W C3 H8 O4 C([C@H](C(....
5 1XID - ASC C6 H8 O6 C([C@@H]([....
6 4DUO - XYL C5 H12 O5 C([C@@H](C....
7 4QE5 - RUU C5 H10 O5 C1[C@@H]([....
8 1XIH - SOR C6 H14 O6 C([C@@H]([....
9 4ZBC - GLC C6 H12 O6 C([C@@H]1[....
10 4QEE - Z6J C5 H10 O5 C([C@H]1[C....
11 1XIG - XYL C5 H12 O5 C([C@@H](C....
12 1XYC - 3MF C7 H14 O6 CO[C@@H]([....
13 5ZYE - GLC C6 H12 O6 C([C@@H]1[....
14 2XIS - XYL C5 H12 O5 C([C@@H](C....
15 1XYM - GLO C6 H12 O6 C([C@H]([C....
16 8XIA - XLS C5 H10 O5 C([C@H]([C....
17 1XIJ - THE C4 H7 O5 C([C@H]([C....
18 4XIS - XLS C5 H10 O5 C([C@H]([C....
19 1GW9 - LXC C5 H10 O5 C1[C@@H]([....
20 1XIC - XLS C5 H10 O5 C([C@H]([C....
21 1XII - XUL C5 H10 O5 C([C@H]([C....
22 4ZB5 - GLC C6 H12 O6 C([C@@H]1[....
23 1XYB - GLO C6 H12 O6 C([C@H]([C....
24 4ZB2 - FRU C6 H12 O6 C([C@@H]1[....
25 4QE4 - 34V C5 H10 O5 C1[C@@H]([....
26 4ZB0 - GLC C6 H12 O6 C([C@@H]1[....
27 2GYI Ki = 100 nM HYA C4 H9 N O5 C([C@H]([C....
28 4QE1 - RUU C5 H10 O5 C1[C@@H]([....
29 1S5N - XYL C5 H12 O5 C([C@@H](C....
30 1XIF - GLC C6 H12 O6 C([C@@H]1[....
31 3XIS - XLS C5 H10 O5 C([C@H]([C....
32 1XIE - ASO C6 H12 O5 C1[C@@H]([....
33 3KBN - GLO C6 H12 O6 C([C@H]([C....
34 1DID - DIG C6 H13 N O4 C([C@H]1[C....
35 1XLC - XYL C5 H12 O5 C([C@@H](C....
36 1XLJ - XYL C5 H12 O5 C([C@@H](C....
37 1DIE - NOJ C6 H13 N O4 C1[C@@H]([....
38 1XLF - GCO C6 H12 O7 C([C@H]([C....
39 4XIA - SOR C6 H14 O6 C([C@@H]([....
40 1XLM - XYL C5 H12 O5 C([C@@H](C....
41 5XIA - XYL C5 H12 O5 C([C@@H](C....
42 1XLI Ki = 33 mM GLT C6 H12 O5 S C([C@@H]1[....
43 1XLG - XYL C5 H12 O5 C([C@@H](C....
44 1XLD - XYL C5 H12 O5 C([C@@H](C....
45 2XIN - SOR C6 H14 O6 C([C@@H]([....
46 8XIM - XLS C5 H10 O5 C([C@H]([C....
47 1XIM - XYL C5 H12 O5 C([C@@H](C....
48 2XIM - XYL C5 H12 O5 C([C@@H](C....
49 1XIN - XYL C5 H12 O5 C([C@@H](C....
50 3XIM - SOR C6 H14 O6 C([C@@H]([....
51 5XIN - XLS C5 H10 O5 C([C@H]([C....
52 9XIM - XLS C5 H10 O5 C([C@H]([C....
53 6XIM - XLS C5 H10 O5 C([C@H]([C....
50% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1S5M - GLC C6 H12 O6 C([C@@H]1[....
2 3KBM - GLC C6 H12 O6 C([C@@H]1[....
3 4QEH - 32O C5 H10 O5 C([C@H]1[C....
4 3U3H - 03W C3 H8 O4 C([C@H](C(....
5 1XID - ASC C6 H8 O6 C([C@@H]([....
6 4DUO - XYL C5 H12 O5 C([C@@H](C....
7 4QE5 - RUU C5 H10 O5 C1[C@@H]([....
8 1XIH - SOR C6 H14 O6 C([C@@H]([....
9 4ZBC - GLC C6 H12 O6 C([C@@H]1[....
10 4QEE - Z6J C5 H10 O5 C([C@H]1[C....
11 1XIG - XYL C5 H12 O5 C([C@@H](C....
12 1XYC - 3MF C7 H14 O6 CO[C@@H]([....
13 5ZYE - GLC C6 H12 O6 C([C@@H]1[....
14 2XIS - XYL C5 H12 O5 C([C@@H](C....
15 1XYM - GLO C6 H12 O6 C([C@H]([C....
16 8XIA - XLS C5 H10 O5 C([C@H]([C....
17 1XIJ - THE C4 H7 O5 C([C@H]([C....
18 4XIS - XLS C5 H10 O5 C([C@H]([C....
19 1GW9 - LXC C5 H10 O5 C1[C@@H]([....
20 1XIC - XLS C5 H10 O5 C([C@H]([C....
21 1XII - XUL C5 H10 O5 C([C@H]([C....
22 4ZB5 - GLC C6 H12 O6 C([C@@H]1[....
23 1XYB - GLO C6 H12 O6 C([C@H]([C....
24 4ZB2 - FRU C6 H12 O6 C([C@@H]1[....
25 4QE4 - 34V C5 H10 O5 C1[C@@H]([....
26 4ZB0 - GLC C6 H12 O6 C([C@@H]1[....
27 2GYI Ki = 100 nM HYA C4 H9 N O5 C([C@H]([C....
28 4QE1 - RUU C5 H10 O5 C1[C@@H]([....
29 1S5N - XYL C5 H12 O5 C([C@@H](C....
30 1XIF - GLC C6 H12 O6 C([C@@H]1[....
31 3XIS - XLS C5 H10 O5 C([C@H]([C....
32 1XIE - ASO C6 H12 O5 C1[C@@H]([....
33 3KBN - GLO C6 H12 O6 C([C@H]([C....
34 1DID - DIG C6 H13 N O4 C([C@H]1[C....
35 1XLC - XYL C5 H12 O5 C([C@@H](C....
36 1XLJ - XYL C5 H12 O5 C([C@@H](C....
37 1DIE - NOJ C6 H13 N O4 C1[C@@H]([....
38 1XLF - GCO C6 H12 O7 C([C@H]([C....
39 4XIA - SOR C6 H14 O6 C([C@@H]([....
40 1XLM - XYL C5 H12 O5 C([C@@H](C....
41 5XIA - XYL C5 H12 O5 C([C@@H](C....
42 1XLI Ki = 33 mM GLT C6 H12 O5 S C([C@@H]1[....
43 1XLG - XYL C5 H12 O5 C([C@@H](C....
44 1XLD - XYL C5 H12 O5 C([C@@H](C....
45 2XIN - SOR C6 H14 O6 C([C@@H]([....
46 8XIM - XLS C5 H10 O5 C([C@H]([C....
47 1XIM - XYL C5 H12 O5 C([C@@H](C....
48 2XIM - XYL C5 H12 O5 C([C@@H](C....
49 1XIN - XYL C5 H12 O5 C([C@@H](C....
50 3XIM - SOR C6 H14 O6 C([C@@H]([....
51 5XIN - XLS C5 H10 O5 C([C@H]([C....
52 9XIM - XLS C5 H10 O5 C([C@H]([C....
53 6XIM - XLS C5 H10 O5 C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 34V; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 34V 1 1
2 RUU 1 1
3 SOE 0.625 0.857143
4 BDF 0.625 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GYI; Ligand: HYA; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2gyi.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
1 1DE6 RNS 7.51295
2 2I56 RNS 10.8808
Pocket No.: 2; Query (leader) PDB : 2GYI; Ligand: HYA; 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: 2gyi.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2GYI; Ligand: HYA; 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: 2gyi.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2GYI; Ligand: HYA; 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: 2gyi.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
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