Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:706;
A:705;
B:703;
A:704;
A:703;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CIT A:702;
B:702;
Invalid;
Invalid;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
MVP B:701;
A:701;
Valid;
Valid;
none;
none;
ic50 = 102 uM
420.304 C13 H25 O13 P 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: MVP; Similar ligands found: 145
No: Ligand ECFP6 Tc MDL keys Tc
1 MVP 1 1
2 LAT GLA 0.581818 0.733333
3 GLA GLA 0.571429 0.733333
4 BMA GAL 0.571429 0.733333
5 GLC GAL 0.571429 0.733333
6 BGC BMA 0.571429 0.733333
7 LAT 0.571429 0.733333
8 CBI 0.571429 0.733333
9 GAL BGC 0.571429 0.733333
10 LBT 0.571429 0.733333
11 B2G 0.571429 0.733333
12 N9S 0.571429 0.733333
13 GLA GAL 0.571429 0.733333
14 MAB 0.571429 0.733333
15 BGC GAL 0.571429 0.733333
16 MAL 0.571429 0.733333
17 CBK 0.571429 0.733333
18 DR5 0.551724 0.702128
19 MMA MAN 0.551724 0.702128
20 MAL EDO 0.540984 0.73913
21 GLA GAL BGC 0.533333 0.733333
22 BGC GLC GLC GLC 0.533333 0.733333
23 CT3 0.533333 0.733333
24 GLA GAL GLC 0.533333 0.733333
25 BGC BGC BGC BGC BGC BGC 0.533333 0.733333
26 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.533333 0.733333
27 CTT 0.533333 0.733333
28 GLC GLC BGC 0.533333 0.733333
29 CEY 0.533333 0.733333
30 BGC BGC BGC BGC 0.533333 0.733333
31 B4G 0.533333 0.733333
32 GLC BGC BGC 0.533333 0.733333
33 MT7 0.533333 0.733333
34 MAN BMA BMA BMA BMA BMA 0.533333 0.733333
35 BMA MAN BMA 0.533333 0.733333
36 BGC BGC BGC BGC BGC 0.533333 0.733333
37 BGC GLC GLC 0.533333 0.733333
38 MAN MAN BMA BMA BMA BMA 0.533333 0.733333
39 GLC BGC BGC BGC BGC 0.533333 0.733333
40 MLR 0.533333 0.733333
41 MAN BMA BMA 0.533333 0.733333
42 BMA BMA BMA BMA BMA 0.533333 0.733333
43 MAN BMA BMA BMA BMA 0.533333 0.733333
44 DXI 0.533333 0.733333
45 GLC BGC GLC 0.533333 0.733333
46 GAL GAL GAL 0.533333 0.733333
47 BGC GLC GLC GLC GLC 0.533333 0.733333
48 CE8 0.533333 0.733333
49 CE6 0.533333 0.733333
50 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.533333 0.733333
51 BMA BMA BMA BMA BMA BMA 0.533333 0.733333
52 BMA BMA BMA 0.533333 0.733333
53 BGC GLC GLC GLC GLC GLC GLC 0.533333 0.733333
54 GLC BGC BGC BGC BGC BGC 0.533333 0.733333
55 GLC BGC BGC BGC 0.533333 0.733333
56 GLC GAL GAL 0.533333 0.733333
57 BGC BGC BGC GLC 0.533333 0.733333
58 CE5 0.533333 0.733333
59 MTT 0.533333 0.733333
60 CTR 0.533333 0.733333
61 BGC BGC BGC 0.533333 0.733333
62 BGC BGC GLC 0.533333 0.733333
63 GLC GLC GLC GLC GLC 0.533333 0.733333
64 CEX 0.533333 0.733333
65 GLA EGA 0.52459 0.702128
66 GPM 0.519231 0.911111
67 YO5 0.519231 0.911111
68 BQZ 0.518519 0.666667
69 XYT 0.5 0.955556
70 GLA GAL GAL 0.492308 0.733333
71 TRE 0.490196 0.733333
72 GLA GAL BGC 5VQ 0.484848 0.673469
73 U63 0.483871 0.673469
74 T6P 0.47541 0.955556
75 GLA MBG 0.474576 0.702128
76 2M4 0.474576 0.733333
77 G1P 0.472727 0.888889
78 XGP 0.472727 0.888889
79 GL1 0.472727 0.888889
80 M1P 0.472727 0.888889
81 G2I 0.471429 0.660377
82 G3I 0.471429 0.660377
83 BMA BMA 0.467742 0.717391
84 BGC BGC 0.467742 0.717391
85 GLA GAL GLC NBU 0.463768 0.647059
86 BGC BGC BGC BGC BGC BGC BGC BGC 0.463768 0.733333
87 G2F BGC BGC BGC BGC BGC 0.463768 0.66
88 GAL FUC 0.460317 0.695652
89 GLC GLC XYS 0.458333 0.717391
90 BGC BGC BGC FRU 0.457143 0.765957
91 LMU 0.450704 0.641509
92 DMU 0.450704 0.641509
93 UMQ 0.450704 0.641509
94 OXZ BGC BGC 0.450704 0.690909
95 LMT 0.450704 0.641509
96 GLC GLC XYP 0.450704 0.733333
97 DOM 0.444444 0.777778
98 SOR GLC GLC 0.444444 0.755556
99 NGR 0.442623 0.733333
100 M3M 0.442623 0.733333
101 LB2 0.442623 0.733333
102 MAN GLC 0.442623 0.733333
103 NPJ 0.44 0.606557
104 GLC GLC GLC BGC 0.438356 0.733333
105 CGC 0.432836 0.695652
106 ABL 0.432836 0.614035
107 BMA BMA GLA BMA BMA 0.432432 0.733333
108 6UZ 0.432432 0.68
109 LAG 0.432432 0.612903
110 SOR GLC GLC GLC 0.432432 0.755556
111 GLO GLC GLC GLC 0.432432 0.755556
112 5QP 0.430769 0.695652
113 RZM 0.428571 0.6
114 GAL MBG 0.428571 0.702128
115 MDM 0.428571 0.702128
116 GLO GLC GLC 0.428571 0.73913
117 RCB 0.428571 0.606557
118 M13 0.428571 0.702128
119 GTM BGC BGC 0.426667 0.66
120 10M 0.426667 0.607143
121 BMA BMA MAN 0.424242 0.733333
122 MAN MAN BMA 0.424242 0.733333
123 9MR 0.424242 0.641509
124 FUC BGC GAL 0.422535 0.717391
125 R1P 0.418182 0.808511
126 FMO 0.41791 0.693878
127 LSE 0.413333 0.631579
128 4MU BGC BGC 0.409639 0.62963
129 GLC BGC BGC BGC BGC BGC BGC 0.409091 0.733333
130 FRU GAL 0.409091 0.744681
131 BGC BGC BGC GLC BGC BGC 0.409091 0.733333
132 BMA FRU 0.409091 0.744681
133 CM5 0.405063 0.708333
134 MGL SGC GLC GLC 0.405063 0.66
135 MGL SGC BGC BGC 0.405063 0.66
136 BGC BGC SGC MGL 0.405063 0.66
137 BGC GLA GAL FUC 0.405063 0.717391
138 4MU BGC BGC BGC BGC 0.404762 0.62963
139 ISX 0.402985 0.622642
140 IFM BMA 0.402985 0.618182
141 IFM BGC 0.402985 0.618182
142 BMA IFM 0.402985 0.618182
143 BGC OXZ 0.402985 0.672727
144 MA4 0.4 0.708333
145 BMA MAN MAN MAN 0.4 0.733333
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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