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 - FMO C12 H19 F3 O9 C([C@@H]1[....
2 3ZST ic50 ~ 19 mM ACX C36 H60 O30 C([C@@H]1[....
3 5LGW - N9S C12 H22 O11 C([C@@H]1[....
4 4CN6 - N9S C12 H22 O11 C([C@@H]1[....
5 5CVS - GLC GLC GLC GLC GLC n/a n/a
6 3ZT6 - MAL C12 H22 O11 C([C@@H]1[....
7 4U2Y - RZM C12 H23 N O9 C([C@@H]1[....
8 3ZT7 - MAL C12 H22 O11 C([C@@H]1[....
9 3ZT5 - MAL C12 H22 O11 C([C@@H]1[....
10 4U31 ic50 = 102 uM MVP C13 H25 O13 P C([C@@H]1[....
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 - FMO C12 H19 F3 O9 C([C@@H]1[....
2 3ZST ic50 ~ 19 mM ACX C36 H60 O30 C([C@@H]1[....
3 5LGW - N9S C12 H22 O11 C([C@@H]1[....
4 4CN6 - N9S C12 H22 O11 C([C@@H]1[....
5 5CVS - GLC GLC GLC GLC GLC n/a n/a
6 3ZT6 - MAL C12 H22 O11 C([C@@H]1[....
7 4U2Y - RZM C12 H23 N O9 C([C@@H]1[....
8 3ZT7 - MAL C12 H22 O11 C([C@@H]1[....
9 3ZT5 - MAL C12 H22 O11 C([C@@H]1[....
10 4U31 ic50 = 102 uM MVP C13 H25 O13 P C([C@@H]1[....
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 11 families.
1 4U2Z - FMO C12 H19 F3 O9 C([C@@H]1[....
2 3ZST ic50 ~ 19 mM ACX C36 H60 O30 C([C@@H]1[....
3 5LGW - N9S C12 H22 O11 C([C@@H]1[....
4 4CN6 - N9S C12 H22 O11 C([C@@H]1[....
5 5CVS - GLC GLC GLC GLC GLC n/a n/a
6 3ZT6 - MAL C12 H22 O11 C([C@@H]1[....
7 4U2Y - RZM C12 H23 N O9 C([C@@H]1[....
8 3ZT7 - MAL C12 H22 O11 C([C@@H]1[....
9 3ZT5 - MAL C12 H22 O11 C([C@@H]1[....
10 4U31 ic50 = 102 uM MVP C13 H25 O13 P C([C@@H]1[....
11 5LGV - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
12 5CGM - MAL C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RZM; Similar ligands found: 150
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 2M4 0.528302 0.688889
6 BMA BMA 0.517857 0.711111
7 BGC BGC 0.517857 0.711111
8 LAT GLA 0.5 0.688889
9 GLA MBG 0.5 0.659574
10 GLC GAL 0.490909 0.688889
11 BGC BMA 0.490909 0.688889
12 M3M 0.490909 0.688889
13 CBI 0.490909 0.688889
14 GAL BGC 0.490909 0.688889
15 B2G 0.490909 0.688889
16 NGR 0.490909 0.688889
17 MAB 0.490909 0.688889
18 CBK 0.490909 0.688889
19 N9S 0.490909 0.688889
20 BGC GAL 0.490909 0.688889
21 BMA GAL 0.490909 0.688889
22 LAT 0.490909 0.688889
23 MAN GLC 0.490909 0.688889
24 MAL 0.490909 0.688889
25 GLA GLA 0.490909 0.688889
26 LB2 0.490909 0.688889
27 LBT 0.490909 0.688889
28 GLA GAL 0.490909 0.688889
29 BMA FRU 0.474576 0.777778
30 FRU GAL 0.474576 0.777778
31 MMA MAN 0.473684 0.659574
32 M13 0.473684 0.659574
33 DR5 0.473684 0.659574
34 GAL MBG 0.473684 0.659574
35 MDM 0.473684 0.659574
36 LAG 0.470588 0.689655
37 GDQ GLC 0.467742 0.8
38 BMA BMA MAN 0.466667 0.688889
39 IFM BGC 0.466667 0.8125
40 BMA IFM 0.466667 0.8125
41 MAN MAN BMA 0.466667 0.688889
42 BGC OXZ 0.466667 0.764706
43 9MR 0.466667 0.847826
44 IFM BMA 0.466667 0.8125
45 DOM 0.465517 0.733333
46 NAG BMA 0.461538 0.75
47 NOJ GLC 0.459016 0.833333
48 GLC DMJ 0.459016 0.833333
49 FMO 0.459016 0.62
50 NOY BGC 0.459016 0.730769
51 MAN MNM 0.459016 0.730769
52 BGC BGC BGC BGC 0.457627 0.688889
53 BGC GLC GLC GLC GLC 0.457627 0.688889
54 MAN BMA BMA BMA BMA BMA 0.457627 0.688889
55 BGC BGC BGC BGC BGC BGC 0.457627 0.688889
56 BGC GLC GLC GLC 0.457627 0.688889
57 GAL GAL GAL 0.457627 0.688889
58 MAN BMA BMA BMA BMA 0.457627 0.688889
59 DXI 0.457627 0.688889
60 BGC BGC BGC GLC 0.457627 0.688889
61 GLC BGC BGC BGC BGC 0.457627 0.688889
62 MAN BMA BMA 0.457627 0.688889
63 GLC BGC GLC 0.457627 0.688889
64 MLR 0.457627 0.688889
65 BMA BMA BMA BMA BMA 0.457627 0.688889
66 GAL FUC 0.457627 0.652174
67 CE8 0.457627 0.688889
68 GLA GAL GLC 0.457627 0.688889
69 CT3 0.457627 0.688889
70 BMA MAN BMA 0.457627 0.688889
71 GLC BGC BGC BGC BGC BGC 0.457627 0.688889
72 GLC GAL GAL 0.457627 0.688889
73 CEX 0.457627 0.688889
74 CE6 0.457627 0.688889
75 GLC GLC GLC GLC GLC 0.457627 0.688889
76 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457627 0.688889
77 CE5 0.457627 0.688889
78 MT7 0.457627 0.688889
79 BGC GLC GLC GLC GLC GLC GLC 0.457627 0.688889
80 GLA GAL BGC 0.457627 0.688889
81 BMA BMA BMA 0.457627 0.688889
82 CTR 0.457627 0.688889
83 GLC BGC BGC BGC 0.457627 0.688889
84 U63 0.457627 0.632653
85 BGC BGC BGC BGC BGC 0.457627 0.688889
86 CEY 0.457627 0.688889
87 B4G 0.457627 0.688889
88 GLC BGC BGC 0.457627 0.688889
89 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.457627 0.688889
90 MAN MAN BMA BMA BMA BMA 0.457627 0.688889
91 GLC GLC BGC 0.457627 0.688889
92 MTT 0.457627 0.688889
93 CTT 0.457627 0.688889
94 BMA BMA BMA BMA BMA BMA 0.457627 0.688889
95 BGC GLC GLC 0.457627 0.688889
96 BGC BGC BGC 0.457627 0.688889
97 BGC BGC GLC 0.457627 0.688889
98 KHO 0.45614 0.772727
99 5QP 0.45 0.688889
100 BGC BGC BGC GLC BGC BGC 0.45 0.688889
101 GLA EGA 0.45 0.659574
102 GLC BGC BGC BGC BGC BGC BGC 0.45 0.688889
103 MAN G63 0.444444 0.784314
104 MAL EDO 0.442623 0.695652
105 MAN 7D1 0.440678 0.695652
106 G2F BGC BGC BGC BGC BGC 0.439394 0.62
107 GAL NOK 0.434783 0.701754
108 MVP 0.428571 0.6
109 CGC 0.428571 0.652174
110 MVL BMA 0.426471 0.689655
111 IDC 0.426471 0.689655
112 BMA MVL 0.426471 0.689655
113 GLC GLC XYP 0.426471 0.688889
114 BTU 0.42623 0.777778
115 TUR 0.42623 0.777778
116 GLC FRU 0.42623 0.777778
117 MAN DGO 0.42623 0.673913
118 GLA GAL GAL 0.421875 0.688889
119 AMG 0.42 0.666667
120 MBG 0.42 0.666667
121 MMA 0.42 0.666667
122 GYP 0.42 0.666667
123 ISX 0.419355 0.826087
124 FUC BGC GAL 0.41791 0.673913
125 8VZ 0.415385 0.672727
126 BMA MAN MAN MAN 0.415385 0.688889
127 GAL MGC 0.415385 0.698113
128 GAL A2G 0.415385 0.72549
129 GAL NGA 0.415385 0.72549
130 GAL NDG 0.415385 0.72549
131 A2G GAL 0.415385 0.72549
132 NDG GAL 0.415385 0.72549
133 GLA GAL BGC 5VQ 0.415385 0.632653
134 NLC 0.415385 0.72549
135 MAN IFM 0.412698 0.791667
136 GLC IFM 0.412698 0.791667
137 MAN MAN MAN GLC 0.411765 0.688889
138 BGC BGC BGC FRU 0.411765 0.76087
139 MAN BMA MAN 0.409091 0.688889
140 3CU GLC 0.40625 0.807692
141 GLC 7LQ 0.40625 0.652174
142 G2I 0.405797 0.829787
143 G3I 0.405797 0.829787
144 OXZ BGC BGC 0.405797 0.75
145 GLA GLA FUC 0.402985 0.673913
146 GLA GAL FUC 0.402985 0.673913
147 FUC GAL GLA 0.402985 0.673913
148 FUC GLA GLA 0.402985 0.673913
149 GAL GAL FUC 0.402985 0.673913
150 FUC NAG GAL 0.4 0.722222
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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