Receptor
PDB id Resolution Class Description Source Keywords
4U2Z 2.26 Å EC: 3.2.1.- X-RAY CRYSTAL STRUCTURE OF AN SCO GLGEI-V279S/1,2,2-TRIFLURO COMPLEX STREPTOMYCES COELICOLOR INHIBITOR COMPLEX FLUOROSUGAR MALTOSYL TRANSFERASE TRANSFER
Ref.: SYNTHESIS OF 2-DEOXY-2,2-DIFLUORO-ALPHA-MALTOSYL FL AND ITS X-RAY STRUCTURE IN COMPLEX WITH STREPTOMYCE COELICOLOR GLGEI-V279S. ORG.BIOMOL.CHEM. V. 13 7542 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMO A:701;
B:701;
Valid;
Valid;
none;
none;
submit data
364.269 C12 H19 F3 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: FMO; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 FMO 1 1
2 U63 0.516667 0.973684
3 2M4 0.508772 0.868421
4 FRU GAL 0.508197 0.785714
5 BMA FRU 0.508197 0.785714
6 TRE 0.5 0.868421
7 GLC GAL 0.5 0.868421
8 MAB 0.5 0.868421
9 BGC GAL 0.5 0.868421
10 CBK 0.5 0.868421
11 GAL BGC 0.5 0.868421
12 CBI 0.5 0.868421
13 LAT 0.5 0.868421
14 N9S 0.5 0.868421
15 GLA GLA 0.5 0.868421
16 GLA GAL 0.5 0.868421
17 BMA GAL 0.5 0.868421
18 MAL 0.5 0.868421
19 LBT 0.5 0.868421
20 BQZ 0.5 0.789474
21 BGC BMA 0.5 0.868421
22 B2G 0.5 0.868421
23 LAT GLA 0.482759 0.868421
24 BGC BGC 0.47541 0.8
25 BMA BMA 0.47541 0.8
26 LB2 0.474576 0.868421
27 M3M 0.474576 0.868421
28 NGR 0.474576 0.868421
29 MAN GLC 0.474576 0.868421
30 G2F BGC BGC BGC BGC BGC 0.470588 0.948718
31 MT7 0.467742 0.868421
32 MAN BMA BMA 0.467742 0.868421
33 BGC BGC BGC BGC BGC 0.467742 0.868421
34 BMA BMA BMA BMA BMA 0.467742 0.868421
35 MAN BMA BMA BMA BMA 0.467742 0.868421
36 BMA BMA BMA BMA BMA BMA 0.467742 0.868421
37 GLC BGC BGC BGC 0.467742 0.868421
38 GLC BGC BGC 0.467742 0.868421
39 CTT 0.467742 0.868421
40 BMA MAN BMA 0.467742 0.868421
41 GLC GLC BGC 0.467742 0.868421
42 BGC GLC GLC 0.467742 0.868421
43 B4G 0.467742 0.868421
44 CEY 0.467742 0.868421
45 MAN MAN BMA BMA BMA BMA 0.467742 0.868421
46 GLC BGC BGC BGC BGC 0.467742 0.868421
47 BGC BGC GLC 0.467742 0.868421
48 BGC BGC BGC 0.467742 0.868421
49 MLR 0.467742 0.868421
50 CE6 0.467742 0.868421
51 CT3 0.467742 0.868421
52 GLA GAL GLC 0.467742 0.868421
53 GLA GAL BGC 0.467742 0.868421
54 MAN BMA BMA BMA BMA BMA 0.467742 0.868421
55 BGC GLC GLC GLC GLC GLC GLC 0.467742 0.868421
56 GAL GAL GAL 0.467742 0.868421
57 CE8 0.467742 0.868421
58 BGC GLC GLC GLC GLC 0.467742 0.868421
59 BGC GLC GLC GLC 0.467742 0.868421
60 BGC BGC BGC BGC BGC BGC 0.467742 0.868421
61 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.467742 0.868421
62 BMA BMA BMA 0.467742 0.868421
63 CTR 0.467742 0.868421
64 MTT 0.467742 0.868421
65 BGC BGC BGC BGC 0.467742 0.868421
66 CE5 0.467742 0.868421
67 GLC BGC GLC 0.467742 0.868421
68 DXI 0.467742 0.868421
69 CEX 0.467742 0.868421
70 BGC BGC BGC GLC 0.467742 0.868421
71 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.467742 0.868421
72 GLC GLC GLC GLC GLC 0.467742 0.868421
73 GLC BGC BGC BGC BGC BGC 0.467742 0.868421
74 GLC GAL GAL 0.467742 0.868421
75 BGC BGC BGC FRU 0.463768 0.809524
76 GLA EGA 0.460317 0.825
77 RZM 0.459016 0.62
78 DR5 0.459016 0.825
79 MMA MAN 0.459016 0.825
80 GLA MBG 0.457627 0.825
81 MAN MAN BMA 0.453125 0.868421
82 BMA BMA MAN 0.453125 0.868421
83 DOM 0.451613 0.825
84 ABL 0.439394 0.634615
85 5QP 0.4375 0.775
86 GLC BGC BGC BGC BGC BGC BGC 0.4375 0.868421
87 BGC BGC BGC GLC BGC BGC 0.4375 0.868421
88 MDM 0.435484 0.825
89 GAL MBG 0.435484 0.825
90 M13 0.435484 0.825
91 GLA GAL GAL 0.432836 0.868421
92 IFM BGC 0.430769 0.64
93 9MR 0.430769 0.666667
94 BGC OXZ 0.430769 0.603774
95 IFM BMA 0.430769 0.64
96 MAL EDO 0.430769 0.825
97 BMA IFM 0.430769 0.64
98 8VZ 0.426471 0.611111
99 GAL NGA 0.426471 0.66
100 NLC 0.426471 0.66
101 GAL A2G 0.426471 0.66
102 NDG GAL 0.426471 0.66
103 A2G GAL 0.426471 0.66
104 GAL NDG 0.426471 0.66
105 NOJ GLC 0.424242 0.627451
106 GAL FUC 0.421875 0.820513
107 CGC 0.41791 0.820513
108 MVP 0.41791 0.693878
109 FUC BGC GAL 0.408451 0.846154
110 BGC BGC BGC BGC BGC BGC BGC BGC 0.408451 0.868421
111 MAN 7D1 0.40625 0.780488
112 BMA MAN MAN MAN 0.405797 0.868421
113 GLA GAL BGC 5VQ 0.405797 0.785714
114 NOY BGC 0.402985 0.634615
115 MAN MNM 0.402985 0.634615
116 GLC DMJ 0.402985 0.627451
117 MAN MAN MAN GLC 0.402778 0.868421
118 MAN BMA MAN 0.4 0.868421
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
APoc FAQ
Feedback