Receptor
PDB id Resolution Class Description Source Keywords
4U2Y 2.48 Å EC: 2.4.99.16 SCO GLGEI-V279S IN COMPLEX WITH REACTION INTERMEDIATE AZASUG STREPTOMYCES COELICOLOR INIHIBITOR COMPLEX AZASUGAR MALTOSYL TRANSFERASE TRANSFERAS
Ref.: CRYSTAL STRUCTURES OF MYCOBACTERIUM TUBERCULOSIS GL COMPLEXES WITH NON-COVALENT INHIBITORS. SCI REP V. 5 12830 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RZM A:701;
B:701;
 Valid;
Valid;
 none;
none;
 submit data
325.312 C12 H23 N O9 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4U31 1.85 Å EC: 2.4.99.16 SCO GLGEI-V279S IN COMPLEX WITH MALTOSE-C-PHOSPHONATE STREPTOMYCES COELICOLOR INHIBITORS COMPLEX MALTOSE-C-PHOSPHONATE MALTOSYL-TRANSFERASTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF MYCOBACTERIUM TUBERCULOSIS GL COMPLEXES WITH NON-COVALENT INHIBITORS. SCI REP V. 5 12830 2015
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4U2Z - TW7 GLC n/a n/a
2 3ZST ic50 ~ 19 mM GLC GLC GLC GLC GLC GLC n/a n/a
3 5LGW - GLC GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
4 4CN6 - BGC GLC n/a n/a
5 5CVS - GLC GLC GLC GLC GLC n/a n/a
6 3ZT6 - GLC GLC GLC GLC GLC GLC n/a n/a
7 4U2Y - RZM C12 H23 N O9 C([C@@H]1[....
8 3ZT7 - GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 3ZT5 - GLC GLC n/a n/a
10 4U31 ic50 = 102 uM GPM GLC n/a n/a
11 5LGV - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4U2Z - TW7 GLC n/a n/a
2 3ZST ic50 ~ 19 mM GLC GLC GLC GLC GLC GLC n/a n/a
3 5LGW - GLC GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
4 4CN6 - BGC GLC n/a n/a
5 5CVS - GLC GLC GLC GLC GLC n/a n/a
6 3ZT6 - GLC GLC GLC GLC GLC GLC n/a n/a
7 4U2Y - RZM C12 H23 N O9 C([C@@H]1[....
8 3ZT7 - GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 3ZT5 - GLC GLC n/a n/a
10 4U31 ic50 = 102 uM GPM GLC n/a n/a
11 5LGV - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4U2Z - TW7 GLC n/a n/a
2 3ZST ic50 ~ 19 mM GLC GLC GLC GLC GLC GLC n/a n/a
3 5LGW - GLC GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
4 4CN6 - BGC GLC n/a n/a
5 5CVS - GLC GLC GLC GLC GLC n/a n/a
6 3ZT6 - GLC GLC GLC GLC GLC GLC n/a n/a
7 4U2Y - RZM C12 H23 N O9 C([C@@H]1[....
8 3ZT7 - GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 3ZT5 - GLC GLC n/a n/a
10 4U31 ic50 = 102 uM GPM GLC n/a n/a
11 5LGV - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
12 5CGM - GLC GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RZM; Similar ligands found: 71
No: Ligand ECFP6 Tc MDL keys Tc
1 RZM 1 1
2 ABL 0.551724 0.8
3 BQZ 0.55102 0.659091
4 MBG GLA 0.5 0.659574
5 BGC GLA GAL 0.5 0.688889
6 GAL GLA 0.490909 0.688889
7 MAN MAN 0.482143 0.688889
8 FRU BMA 0.474576 0.777778
9 MBG GAL 0.473684 0.659574
10 MGL GAL 0.473684 0.659574
11 AHR FUB 0.470588 0.704545
12 LAG 0.470588 0.689655
13 GDQ GLC 0.467742 0.8
14 9MR 0.466667 0.847826
15 IFM BGC 0.466667 0.8125
16 BGC OXZ 0.466667 0.764706
17 RR7 GLC 0.465517 0.733333
18 NAG BMA 0.461538 0.75
19 MAN BMA BMA 0.460317 0.695652
20 MAN MNM 0.459016 0.730769
21 NOY BGC 0.459016 0.730769
22 NOJ GLC 0.459016 0.833333
23 GLC DMJ 0.459016 0.833333
24 GLC GLC GLC GLC BGC GLC GLC 0.457627 0.688889
25 FUC GAL 0.457627 0.652174
26 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457627 0.688889
27 MAN BMA BMA BMA BMA BMA BMA 0.457627 0.688889
28 GLC BGC BGC BGC 0.45 0.688889
29 BGC BGC BGC 0.45 0.688889
30 BGC BGC BGC BGC BGC 0.45 0.688889
31 BGC BGC BGC BGC BGC BGC BGC 0.45 0.688889
32 5QP 0.45 0.688889
33 BGC BGC BGC BGC BGC BGC 0.45 0.688889
34 MAN G63 0.444444 0.784314
35 GLC EDO GLC 0.442623 0.695652
36 7D1 MAN 0.440678 0.695652
37 MAN MAN BMA 0.439394 0.695652
38 G2F BGC BGC BGC BGC BGC 0.439394 0.62
39 NOK GAL 0.434783 0.701754
40 CJX 0.428571 0.78
41 GCU BGC 0.428571 0.638298
42 MVL BMA 0.426471 0.689655
43 IDC 0.426471 0.689655
44 FRU GLC 0.42623 0.777778
45 DGO MAN 0.42623 0.673913
46 BGC GAL GLA 0.421875 0.688889
47 MBG 0.42 0.666667
48 AMG 0.42 0.666667
49 MMA 0.42 0.666667
50 GYP 0.42 0.666667
51 ISX 0.419355 0.826087
52 GLC BGC FUC GAL 0.41791 0.673913
53 BGC FUC GAL 0.41791 0.673913
54 TVD GAL 0.415385 0.672727
55 BGC 5VQ GAL GLA 0.415385 0.632653
56 G2F SHG BGC BGC 0.415385 0.632653
57 MGC GAL 0.415385 0.698113
58 A2G GAL 0.415385 0.72549
59 NAG GAL 0.415385 0.72549
60 GLC IFM 0.412698 0.791667
61 MAN MAN MAN GLC 0.411765 0.688889
62 FRU BGC BGC BGC 0.411765 0.76087
63 BMA MAN MAN 0.409091 0.688889
64 GLC 7LQ 0.40625 0.652174
65 3CU GLC 0.40625 0.807692
66 G3I 0.405797 0.829787
67 BGC OXZ BGC 0.405797 0.75
68 G2I 0.405797 0.829787
69 GLC U8V 0.403226 0.645833
70 GAL FUC GAL 0.402985 0.673913
71 GLC GLC GLC 0.4 0.695652
Similar Ligands (3D)
Ligand no: 1; Ligand: RZM; Similar ligands found: 24
No: Ligand Similarity coefficient
1 BGC GLC 0.9514
2 GLC GLC 0.9455
3 GLC Z9N 0.9357
4 GLF B8D 0.9288
5 TW7 GLC 0.9287
6 BDF GLC 0.9223
7 MA1 GLC 0.9222
8 GLC BGC 0.9169
9 BGC BGC 0.9162
10 DGO Z61 0.9141
11 MAN IFM 0.9140
12 MYG 0.9113
13 MMA MAN 0.9105
14 MAN GLC 0.9064
15 SGC GLC 0.8976
16 XYP GCU 0.8941
17 ZEL MAN 0.8904
18 GAL FUC 0.8854
19 OTU 0.8820
20 XMM 0.8728
21 BNY 0.8717
22 GAT 0.8591
23 DTK 0.8561
24 BMA BMA 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4U31; Ligand: GPM GLC; 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: 4u31.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4U31; Ligand: GPM GLC; 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: 4u31.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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