Receptor
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
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(=...
GPM GLC D:1;
C:1;
 Valid;
Valid;
 none;
none;
 ic50 = 102 uM
418.288 n/a P(=O)...
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: GPM GLC; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 GPM GLC 1 1
2 BGC XGP 0.616667 0.976744
3 BGC GLA GAL 0.571429 0.767442
4 MGL GAL 0.542373 0.733333
5 MAN IPD MAN 0.540984 0.976744
6 GLC EDO GLC 0.532258 0.733333
7 IPD MAN 0.532258 0.930233
8 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.52459 0.767442
9 MAN BMA BMA BMA BMA BMA BMA 0.52459 0.767442
10 GLC GLC GLC GLC BGC GLC GLC 0.52459 0.767442
11 BQZ 0.509091 0.697674
12 BGC 5VQ GAL GLA 0.5 0.702128
13 BGC GAL GLA 0.484848 0.767442
14 GLC G6P 0.483871 0.976744
15 GLC NBU GAL GLA 0.478261 0.673469
16 BGC GLC GLC 0.478261 0.767442
17 NAG GAL 0.477612 0.6
18 MAN BMA BMA 0.477612 0.733333
19 G2F SHG BGC BGC 0.477612 0.702128
20 MBG GLA 0.466667 0.733333
21 LMT 0.464789 0.666667
22 DMU 0.464789 0.666667
23 LMU 0.464789 0.666667
24 UMQ 0.464789 0.666667
25 GLC GLC G6D ADH GLC GLC 0.459459 0.648148
26 G2F BGC BGC BGC BGC BGC 0.457143 0.6875
27 BGC BGC BGC BGC BGC BGC BGC BGC 0.457143 0.767442
28 NPJ 0.453333 0.655172
29 FUC GAL 0.453125 0.727273
30 BGC GLC GLC GLC 0.452055 0.767442
31 XYS GLC GLC 0.452055 0.75
32 GLC GLC GLC GLC GLC 0.452055 0.767442
33 FRU BGC BGC BGC 0.450704 0.76087
34 GCU BGC 0.447761 0.75
35 6UZ 0.445946 0.708333
36 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.445946 0.767442
37 BMA BMA BMA BMA GLA 0.445946 0.767442
38 GLC BGC BGC 0.445946 0.733333
39 G2I 0.444444 0.653846
40 G3I 0.444444 0.653846
41 BGC OXZ BGC 0.444444 0.654545
42 NAG GAL BGC GAL 0.443038 0.6
43 RCB 0.441558 0.655172
44 10M 0.44 0.62963
45 SOR GLC GLC 0.438356 0.75
46 RR7 GLC 0.4375 0.772727
47 GAL GLA 0.435484 0.767442
48 BGC GAL NGA GAL 0.43038 0.6
49 MAN NAG GAL 0.428571 0.6
50 LSE 0.426667 0.654545
51 ABL 0.426471 0.607143
52 5QP 0.424242 0.688889
53 GLO GLC GLC 0.423077 0.733333
54 MBG GAL 0.421875 0.733333
55 BMA BMA BMA BMA GLA BMA GLA 0.421687 0.755556
56 NAG GAL GAL 0.421053 0.6
57 GTM BGC BGC 0.421053 0.6875
58 BGC GAL NAG GAL 0.419753 0.6
59 CM5 0.417722 0.73913
60 GLC BGC FUC GAL 0.416667 0.75
61 BGC FUC GAL 0.416667 0.75
62 A2G GAL 0.414286 0.6
63 GL1 0.413793 0.844444
64 G1P 0.413793 0.844444
65 M1P 0.413793 0.844444
66 XGP 0.413793 0.844444
67 MA4 0.4125 0.73913
68 GLO GLC GLC GLC 0.4125 0.733333
69 GLC DMJ 0.411765 0.6
70 BGC BGC XYS GAL 0.405063 0.772727
71 GAL NAG GAL 0.405063 0.6
72 BGC 4MU BGC 0.404762 0.653846
73 GLC BGC BGC BGC 0.402985 0.767442
74 BGC BGC BGC 0.402985 0.767442
75 FRU BMA 0.402985 0.73913
76 BGC BGC BGC BGC BGC 0.402985 0.767442
77 BGC BGC BGC BGC BGC BGC BGC 0.402985 0.767442
78 GLC U8V 0.402985 0.717391
79 BGC BGC BGC BGC BGC BGC 0.402985 0.767442
80 BGC BGC BGC XYS BGC XYS 0.402439 0.772727
81 BGC GAL GLA NGA GAL 0.4 0.6
82 MGL SGC BGC BGC 0.4 0.6875
83 GLC GLC GLC 0.4 0.733333
84 BGC 4MU BGC BGC BGC 0.4 0.653846
85 BGC GAL FUC GLA 0.4 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: GPM GLC; Similar ligands found: 3
No: Ligand Similarity coefficient
1 MMA MAN 0.8865
2 GLC GLC 0.8798
3 TW7 GLC 0.8708
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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