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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HYA A:960;
B:970;
Valid;
Valid;
none;
none;
Ki = 100 nM
151.118 C4 H9 N O5 C([C@...
MG A:400;
A:401;
B:400;
B:401;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
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: HYA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HYA 1 1
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: 30
This union binding pocket(no: 1) in the query (biounit: 2gyi.bio1) has 63 residues
No: Leader PDB Ligand Sequence Similarity
1 4CMI M4V 1.04167
2 4N14 WR7 1.59236
3 3DX5 DHB 1.74825
4 5Z5I XYP 1.81347
5 1SQL GUN 2.05479
6 2HK1 FUD 2.26537
7 6GH9 MIX 2.46575
8 5J75 6GQ 2.65152
9 4D1J DGJ 3.36788
10 3VNM SDD 3.41297
11 4MDB RLT 3.55556
12 2QUN FUD 3.7931
13 2Y7G AAE 3.90071
14 2X00 GYN 4.40529
15 2BMB PMM 5.69948
16 2ARC ARA 6.09756
17 3CQL NAG 6.17284
18 4FFG LBS 6.21762
19 4XQM MAN 6.38298
20 2YKL NLD 7.40741
21 4EAX S12 7.5
22 1DE6 RNS 7.51295
23 1NBU PH2 9.2437
24 1EYQ NAR 9.45946
25 5FYR INS 9.73154
26 4DYG MES 9.83607
27 2I56 RNS 10.8808
28 2BVE PH5 15.126
29 4M1U A2G MBG 21.4286
30 5H1W LER 22.4138
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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