Receptor
PDB id Resolution Class Description Source Keywords
9XIM 2.4 Å EC: 5.3.1.5 PROTEIN ENGINEERING OF XYLOSE (GLUCOSE) ISOMERASE FROM ACTINOPLANES MISSOURIENSIS. 1. CRYSTALLOGRAPHY AND SITE- D IRECTED MUTAGENESIS OF METAL BINDING SITES ACTINOPLANES MISSOURIENSIS ISOMERASE(INTRAMOLECULAR OXIDOREDUCTSE)
Ref.: PROTEIN ENGINEERING OF XYLOSE (GLUCOSE) ISOMERASE FROM ACTINOPLANES MISSOURIENSIS. 1. CRYSTALLOGRAPHY AND SITE-DIRECTED MUTAGENESIS OF METAL BINDING SITES. BIOCHEMISTRY V. 31 5449 1992
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:395;
A:396;
B:395;
B:396;
C:395;
C:396;
D:395;
D:396;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
XLS A:397;
B:397;
C:397;
D:397;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
150.13 C5 H10 O5 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XIM 2.2 Å EC: 5.3.1.5 ARGININE RESIDUES AS STABILIZING ELEMENTS IN PROTEINS ACTINOPLANES MISSOURIENSIS ISOMERASE(INTRAMOLECULAR OXIDOREDUCTSE)
Ref.: ARGININE RESIDUES AS STABILIZING ELEMENTS IN PROTEINS. BIOCHEMISTRY V. 31 2239 1992
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2XIN - SOR C6 H14 O6 C([C@@H]([....
2 8XIM - XLS C5 H10 O5 C([C@H]([C....
3 1XIM - XYL C5 H12 O5 C([C@@H](C....
4 2XIM - XYL C5 H12 O5 C([C@@H](C....
5 1XIN - XYL C5 H12 O5 C([C@@H](C....
6 3XIM - SOR C6 H14 O6 C([C@@H]([....
7 5XIN - XLS C5 H10 O5 C([C@H]([C....
8 9XIM - XLS C5 H10 O5 C([C@H]([C....
9 6XIM - XLS C5 H10 O5 C([C@H]([C....
70% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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 2XIS - XYL C5 H12 O5 C([C@@H](C....
14 1XYM - GLO C6 H12 O6 C([C@H]([C....
15 8XIA - XLS C5 H10 O5 C([C@H]([C....
16 1XIJ - THE C4 H7 O5 C([C@H]([C....
17 4XIS - XLS C5 H10 O5 C([C@H]([C....
18 1GW9 - LXC C5 H10 O5 C1[C@@H]([....
19 1XIC - XLS C5 H10 O5 C([C@H]([C....
20 1XII - XUL C5 H10 O5 C([C@H]([C....
21 4ZB5 - GLC C6 H12 O6 C([C@@H]1[....
22 1XYB - GLO C6 H12 O6 C([C@H]([C....
23 4ZB2 - FRU C6 H12 O6 C([C@@H]1[....
24 4QE4 - 34V C5 H10 O5 C1[C@@H]([....
25 4ZB0 - GLC C6 H12 O6 C([C@@H]1[....
26 2GYI Ki = 100 nM HYA C4 H9 N O5 C([C@H]([C....
27 4QE1 - RUU C5 H10 O5 C1[C@@H]([....
28 1S5N - XYL C5 H12 O5 C([C@@H](C....
29 1XIF - GLC C6 H12 O6 C([C@@H]1[....
30 3XIS - XLS C5 H10 O5 C([C@H]([C....
31 1XIE - ASO C6 H12 O5 C1[C@@H]([....
32 3KBN - GLO C6 H12 O6 C([C@H]([C....
33 1DID - DIG C6 H13 N O4 C([C@H]1[C....
34 1XLC - XYL C5 H12 O5 C([C@@H](C....
35 1XLJ - XYL C5 H12 O5 C([C@@H](C....
36 1DIE - NOJ C6 H13 N O4 C1[C@@H]([....
37 1XLF - GCO C6 H12 O7 C([C@H]([C....
38 4XIA - SOR C6 H14 O6 C([C@@H]([....
39 1XLM - XYL C5 H12 O5 C([C@@H](C....
40 5XIA - XYL C5 H12 O5 C([C@@H](C....
41 1XLI Ki = 33 mM GLT C6 H12 O5 S C([C@@H]1[....
42 1XLG - XYL C5 H12 O5 C([C@@H](C....
43 1XLD - XYL C5 H12 O5 C([C@@H](C....
44 2XIN - SOR C6 H14 O6 C([C@@H]([....
45 8XIM - XLS C5 H10 O5 C([C@H]([C....
46 1XIM - XYL C5 H12 O5 C([C@@H](C....
47 2XIM - XYL C5 H12 O5 C([C@@H](C....
48 1XIN - XYL C5 H12 O5 C([C@@H](C....
49 3XIM - SOR C6 H14 O6 C([C@@H]([....
50 5XIN - XLS C5 H10 O5 C([C@H]([C....
51 9XIM - XLS C5 H10 O5 C([C@H]([C....
52 6XIM - XLS C5 H10 O5 C([C@H]([C....
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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 2XIS - XYL C5 H12 O5 C([C@@H](C....
14 1XYM - GLO C6 H12 O6 C([C@H]([C....
15 8XIA - XLS C5 H10 O5 C([C@H]([C....
16 1XIJ - THE C4 H7 O5 C([C@H]([C....
17 4XIS - XLS C5 H10 O5 C([C@H]([C....
18 1GW9 - LXC C5 H10 O5 C1[C@@H]([....
19 1XIC - XLS C5 H10 O5 C([C@H]([C....
20 1XII - XUL C5 H10 O5 C([C@H]([C....
21 4ZB5 - GLC C6 H12 O6 C([C@@H]1[....
22 1XYB - GLO C6 H12 O6 C([C@H]([C....
23 4ZB2 - FRU C6 H12 O6 C([C@@H]1[....
24 4QE4 - 34V C5 H10 O5 C1[C@@H]([....
25 4ZB0 - GLC C6 H12 O6 C([C@@H]1[....
26 2GYI Ki = 100 nM HYA C4 H9 N O5 C([C@H]([C....
27 4QE1 - RUU C5 H10 O5 C1[C@@H]([....
28 1S5N - XYL C5 H12 O5 C([C@@H](C....
29 1XIF - GLC C6 H12 O6 C([C@@H]1[....
30 3XIS - XLS C5 H10 O5 C([C@H]([C....
31 1XIE - ASO C6 H12 O5 C1[C@@H]([....
32 3KBN - GLO C6 H12 O6 C([C@H]([C....
33 1DID - DIG C6 H13 N O4 C([C@H]1[C....
34 1XLC - XYL C5 H12 O5 C([C@@H](C....
35 1XLJ - XYL C5 H12 O5 C([C@@H](C....
36 1DIE - NOJ C6 H13 N O4 C1[C@@H]([....
37 1XLF - GCO C6 H12 O7 C([C@H]([C....
38 4XIA - SOR C6 H14 O6 C([C@@H]([....
39 1XLM - XYL C5 H12 O5 C([C@@H](C....
40 5XIA - XYL C5 H12 O5 C([C@@H](C....
41 1XLI Ki = 33 mM GLT C6 H12 O5 S C([C@@H]1[....
42 1XLG - XYL C5 H12 O5 C([C@@H](C....
43 1XLD - XYL C5 H12 O5 C([C@@H](C....
44 2XIN - SOR C6 H14 O6 C([C@@H]([....
45 8XIM - XLS C5 H10 O5 C([C@H]([C....
46 1XIM - XYL C5 H12 O5 C([C@@H](C....
47 2XIM - XYL C5 H12 O5 C([C@@H](C....
48 1XIN - XYL C5 H12 O5 C([C@@H](C....
49 3XIM - SOR C6 H14 O6 C([C@@H]([....
50 5XIN - XLS C5 H10 O5 C([C@H]([C....
51 9XIM - XLS C5 H10 O5 C([C@H]([C....
52 6XIM - XLS C5 H10 O5 C([C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XLS; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 RB5 1 1
2 ROR 1 1
3 XLS 1 1
4 DNO 0.62963 1
5 AOS 0.62963 1
6 3BU 0.62963 1
7 GLO 0.62963 1
8 SOR 0.416667 0.909091
9 RB0 0.416667 0.869565
10 XYL 0.416667 0.869565
11 MTL 0.416667 0.909091
12 GXV 0.4 0.809524
13 3GR 0.4 0.809524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XIM; Ligand: XYL; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 1xim.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OMJ 2TX 0.004604 0.44675 1.43885
2 1SZ0 M6P 0.01104 0.41788 2.29008
3 4O8A FAD 0.02077 0.4122 2.29008
4 2E27 AB0 0.004785 0.4099 2.52101
5 2CW6 3HG 0.02459 0.40036 2.68456
6 2HK1 FUD 0.004664 0.42148 2.91262
7 5A5W GUO 0.0256 0.41577 3.16206
8 1NB9 RBF 0.04068 0.40333 3.40136
9 1R6W 164 0.01153 0.40498 3.41615
10 1SGJ OAA 0.01203 0.40459 4.92958
11 4PTN GXV 0.01038 0.41107 5.8309
12 3DX5 DHB 0.004795 0.41614 7.69231
13 1I82 BGC BGC 0.01553 0.40259 10.0529
14 5DG2 GAL GLC 0.004177 0.42138 10.3704
15 1DE6 RNS 0.000000008025 0.66349 10.687
16 2I56 RNS 0.0000001425 0.4561 10.687
17 3VNM SDD 0.001025 0.41505 11.2628
18 5X1M THG 0.0281 0.40548 12.9771
19 5H1W LER 0.00007272 0.41083 27.5862
20 2QUN FUD 0.000368 0.4413 27.931
Pocket No.: 2; Query (leader) PDB : 1XIM; Ligand: XYL; 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: 1xim.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1XIM; Ligand: XYL; 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: 1xim.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1XIM; Ligand: XYL; 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: 1xim.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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