Receptor
PDB id Resolution Class Description Source Keywords
4U2Y 2.48 Å EC: 3.2.1.- 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: 3.2.1.- 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 17 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 17 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 10 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
Ligand no: 1; Ligand: RZM; Similar ligands found: 162
No: Ligand ECFP6 Tc MDL keys Tc
1 RZM 1 1
2 TRE 0.555556 0.688889
3 ABL 0.551724 0.8
4 BQZ 0.55102 0.659091
5 BGC GLC 0.528302 0.688889
6 BMA MAN 0.528302 0.688889
7 2M4 0.528302 0.688889
8 BGC BGC 0.517857 0.711111
9 LAT GLA 0.5 0.688889
10 GLA MBG 0.5 0.659574
11 BMA GAL 0.490909 0.688889
12 MAB 0.490909 0.688889
13 GLC BGC 0.490909 0.688889
14 LAT 0.490909 0.688889
15 B2G 0.490909 0.688889
16 MAL 0.490909 0.688889
17 GLC GLC 0.490909 0.688889
18 MAN GLC 0.490909 0.688889
19 BMA BMA 0.490909 0.688889
20 CBK 0.490909 0.688889
21 BGC BMA 0.490909 0.688889
22 NGR 0.490909 0.688889
23 GLA GAL 0.490909 0.688889
24 LB2 0.490909 0.688889
25 M3M 0.490909 0.688889
26 GLC GAL 0.490909 0.688889
27 N9S 0.490909 0.688889
28 CBI 0.490909 0.688889
29 GAL BGC 0.490909 0.688889
30 BGC GAL 0.490909 0.688889
31 GLA GLA 0.490909 0.688889
32 LBT 0.490909 0.688889
33 A2G GAL 0.484375 0.75
34 BMA FRU 0.474576 0.777778
35 FRU GAL 0.474576 0.777778
36 W9T 0.474576 0.777778
37 DR5 0.473684 0.659574
38 MAN MMA 0.473684 0.659574
39 MMA MAN 0.473684 0.659574
40 MDM 0.473684 0.659574
41 GAL MBG 0.473684 0.659574
42 M13 0.473684 0.659574
43 LAG 0.470588 0.689655
44 GDQ GLC 0.467742 0.8
45 BMA IFM 0.466667 0.8125
46 BMA BMA MAN 0.466667 0.688889
47 9MR 0.466667 0.847826
48 IFM BGC 0.466667 0.8125
49 BGC OXZ 0.466667 0.764706
50 MAN MAN BMA 0.466667 0.688889
51 IFM BMA 0.466667 0.8125
52 DOM 0.465517 0.733333
53 NAG BMA 0.461538 0.75
54 FMO 0.459016 0.62
55 NOY BGC 0.459016 0.730769
56 BGC BGC BGC BGC BGC 0.459016 0.688889
57 BGC BGC BGC BGC BGC BGC BGC 0.459016 0.688889
58 MAN MNM 0.459016 0.730769
59 GLC DMJ 0.459016 0.833333
60 NOJ GLC 0.459016 0.833333
61 CE8 0.457627 0.688889
62 DXI 0.457627 0.688889
63 BGC GLC GLC GLC GLC 0.457627 0.688889
64 B4G 0.457627 0.688889
65 BMA BMA BMA BMA BMA BMA 0.457627 0.688889
66 MLR 0.457627 0.688889
67 CTT 0.457627 0.688889
68 BGC GLC GLC 0.457627 0.688889
69 GLA GAL BGC 0.457627 0.688889
70 MAN BMA BMA BMA BMA BMA 0.457627 0.688889
71 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457627 0.688889
72 GLC BGC BGC BGC 0.457627 0.688889
73 MAN BMA BMA 0.457627 0.688889
74 MAN MAN BMA BMA BMA BMA 0.457627 0.688889
75 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.457627 0.688889
76 GLC GLC GLC GLC GLC 0.457627 0.688889
77 MTT 0.457627 0.688889
78 GLC BGC GLC 0.457627 0.688889
79 BGC BGC BGC GLC 0.457627 0.688889
80 MAN BMA BMA BMA BMA 0.457627 0.688889
81 GLC GAL GAL 0.457627 0.688889
82 BGC BGC BGC 0.457627 0.688889
83 BGC GLC GLC GLC 0.457627 0.688889
84 MT7 0.457627 0.688889
85 GLC BGC BGC BGC BGC 0.457627 0.688889
86 CEX 0.457627 0.688889
87 U63 0.457627 0.632653
88 CE6 0.457627 0.688889
89 GLC BGC BGC BGC BGC BGC 0.457627 0.688889
90 GLA GAL GLC 0.457627 0.688889
91 CE5 0.457627 0.688889
92 BMA MAN BMA 0.457627 0.688889
93 GLC BGC BGC 0.457627 0.688889
94 GAL FUC 0.457627 0.652174
95 BGC BGC GLC 0.457627 0.688889
96 BGC GLC GLC GLC GLC GLC GLC 0.457627 0.688889
97 CT3 0.457627 0.688889
98 CEY 0.457627 0.688889
99 BMA BMA BMA BMA BMA 0.457627 0.688889
100 CTR 0.457627 0.688889
101 BGC BGC BGC BGC 0.457627 0.688889
102 BMA BMA BMA 0.457627 0.688889
103 GAL GAL GAL 0.457627 0.688889
104 KHO 0.45614 0.772727
105 GLC GLC GLC GLC 0.45 0.688889
106 BGC BGC BGC GLC BGC BGC 0.45 0.688889
107 GLC BGC BGC BGC BGC BGC BGC 0.45 0.688889
108 GLA EGA 0.45 0.659574
109 GLC GLC GLC 0.45 0.688889
110 5QP 0.45 0.688889
111 GLC GLC BGC 0.45 0.688889
112 BGC BGC BGC BGC BGC BGC 0.45 0.688889
113 MAN G63 0.444444 0.784314
114 MAL EDO 0.442623 0.695652
115 MAN 7D1 0.440678 0.695652
116 G2F BGC BGC BGC BGC BGC 0.439394 0.62
117 GAL NOK 0.434783 0.701754
118 MVP 0.428571 0.6
119 CGC 0.428571 0.652174
120 MVL BMA 0.426471 0.689655
121 BMA MVL 0.426471 0.689655
122 IDC 0.426471 0.689655
123 GLC GLC XYP 0.426471 0.688889
124 MAN DGO 0.42623 0.673913
125 GLC FRU 0.42623 0.777778
126 BTU 0.42623 0.777778
127 TUR 0.42623 0.777778
128 GLA GAL GAL 0.421875 0.688889
129 AMG 0.42 0.666667
130 MBG 0.42 0.666667
131 GYP 0.42 0.666667
132 MMA 0.42 0.666667
133 ISX 0.419355 0.826087
134 FUC GLC BGC GAL 0.41791 0.673913
135 FUC BGC GAL 0.41791 0.673913
136 GAL NDG 0.415385 0.72549
137 GLA GAL BGC 5VQ 0.415385 0.632653
138 BMA MAN MAN MAN 0.415385 0.688889
139 NAG GAL 0.415385 0.72549
140 GAL MGC 0.415385 0.698113
141 GAL NAG 0.415385 0.72549
142 GAL NGA 0.415385 0.72549
143 NLC 0.415385 0.72549
144 8VZ 0.415385 0.672727
145 GAL A2G 0.415385 0.72549
146 GLC IFM 0.412698 0.791667
147 MAN IFM 0.412698 0.791667
148 BMA BMA MAN GLA GLA 0.411765 0.688889
149 MAN MAN MAN GLC 0.411765 0.688889
150 BGC BGC BGC FRU 0.411765 0.76087
151 MAN BMA MAN 0.409091 0.688889
152 MAN MAN MAN 0.409091 0.688889
153 3CU GLC 0.40625 0.807692
154 GLC 7LQ 0.40625 0.652174
155 G3I 0.405797 0.829787
156 OXZ BGC BGC 0.405797 0.75
157 G2I 0.405797 0.829787
158 FUC GAL GLA 0.402985 0.673913
159 GLA GLA FUC 0.402985 0.673913
160 GAL GAL FUC 0.402985 0.673913
161 GLA GAL FUC 0.402985 0.673913
162 FUC GLA GLA 0.402985 0.673913
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4U31; Ligand: MVP; 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: MVP; 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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