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@...
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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 15 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 15 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 10 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: 126
No: Ligand ECFP6 Tc MDL keys Tc
1 FMO 1 1
2 U63 0.516667 0.973684
3 MAN MAN 0.508772 0.868421
4 BGC BGC 0.508772 0.868421
5 2M4 0.508772 0.868421
6 BMA FRU 0.508197 0.785714
7 FRU GAL 0.508197 0.785714
8 CBI 0.5 0.868421
9 B2G 0.5 0.868421
10 BGC GLC 0.5 0.868421
11 BGC GAL 0.5 0.868421
12 CBK 0.5 0.868421
13 GAL GLC 0.5 0.868421
14 GLA GLA 0.5 0.868421
15 MAB 0.5 0.868421
16 BGC BMA 0.5 0.868421
17 GLC GAL 0.5 0.868421
18 BMA BMA 0.5 0.868421
19 N9S 0.5 0.868421
20 TRE 0.5 0.868421
21 BMA GAL 0.5 0.868421
22 LBT 0.5 0.868421
23 GAL BGC 0.5 0.868421
24 GLA GAL 0.5 0.868421
25 GLC BGC 0.5 0.868421
26 MAL MAL 0.5 0.846154
27 LAT 0.5 0.868421
28 MAL 0.5 0.868421
29 LAT GLA 0.482759 0.868421
30 BMA MAN 0.47541 0.8
31 LB2 0.474576 0.868421
32 M3M 0.474576 0.868421
33 MAN GLC 0.474576 0.868421
34 G2F BGC BGC BGC BGC BGC 0.470588 0.948718
35 BMA BMA MAN 0.467742 0.846154
36 MLR 0.467742 0.868421
37 MAN BMA BMA 0.467742 0.868421
38 CE8 0.467742 0.868421
39 CE5 0.467742 0.868421
40 BMA BMA BMA BMA BMA 0.467742 0.868421
41 GLC GLC GLC GLC GLC 0.467742 0.868421
42 BGC GLC GLC GLC GLC 0.467742 0.868421
43 MAN MAN BMA BMA BMA BMA 0.467742 0.868421
44 GLC GAL GAL 0.467742 0.868421
45 BGC BGC BGC BGC BGC BGC 0.467742 0.868421
46 MAN BMA BMA BMA BMA 0.467742 0.868421
47 CE6 0.467742 0.868421
48 GLA GAL GLC 0.467742 0.868421
49 DXI 0.467742 0.868421
50 CTT 0.467742 0.868421
51 GLC BGC BGC BGC BGC BGC 0.467742 0.868421
52 CTR 0.467742 0.868421
53 BGC BGC BGC GLC 0.467742 0.868421
54 BMA BMA BMA 0.467742 0.868421
55 BGC GLC GLC GLC 0.467742 0.868421
56 BGC GLC GLC 0.467742 0.868421
57 GLC GLC BGC 0.467742 0.868421
58 B4G 0.467742 0.868421
59 BGC GLC GLC GLC GLC GLC GLC 0.467742 0.868421
60 GLC GLC GLC GLC GLC GLC GLC GLC 0.467742 0.868421
61 BMA MAN BMA 0.467742 0.868421
62 CEX 0.467742 0.868421
63 MT7 0.467742 0.868421
64 GLC BGC BGC BGC BGC 0.467742 0.868421
65 MTT 0.467742 0.868421
66 BMA BMA BMA BMA BMA BMA 0.467742 0.868421
67 CT3 0.467742 0.868421
68 CEY 0.467742 0.868421
69 GLC GLC GLC GLC GLC GLC GLC 0.467742 0.868421
70 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.467742 0.868421
71 GLC BGC BGC 0.467742 0.868421
72 GAL GAL GAL 0.467742 0.868421
73 GLC BGC GLC 0.467742 0.868421
74 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.467742 0.868421
75 GLC GLC BGC GLC GLC GLC GLC 0.467742 0.868421
76 GLA EGA 0.460317 0.825
77 RZM 0.459016 0.62
78 MMA MAN 0.459016 0.825
79 DR5 0.459016 0.825
80 GLA MBG 0.457627 0.825
81 MAN MAN BMA 0.453125 0.868421
82 DOM 0.451613 0.825
83 BMA BMA BMA BMA BMA BMA MAN 0.439394 0.846154
84 MAN BMA BMA BMA BMA BMA 0.439394 0.846154
85 ABL 0.439394 0.634615
86 BGC BGC GLC 0.439394 0.868421
87 GLC BGC BGC BGC 0.4375 0.868421
88 5QP 0.4375 0.775
89 BGC BGC BGC GLC BGC BGC 0.4375 0.868421
90 GLC BGC BGC BGC BGC BGC BGC 0.4375 0.868421
91 BGC BGC BGC ASO BGC BGC ASO 0.4375 0.868421
92 BGC BGC BGC BGC BGC 0.4375 0.868421
93 BGC BGC BGC 0.4375 0.868421
94 MDM 0.435484 0.825
95 M13 0.435484 0.825
96 GAL MBG 0.435484 0.825
97 GLA GAL BGC 0.432836 0.868421
98 GLA GAL GAL 0.432836 0.868421
99 9MR 0.430769 0.666667
100 BGC OXZ 0.430769 0.603774
101 MAL EDO 0.430769 0.825
102 GAL NDG 0.426471 0.66
103 GAL A2G 0.426471 0.66
104 A2G GAL 0.426471 0.66
105 NLC 0.426471 0.66
106 GAL NGA 0.426471 0.66
107 NDG GAL 0.426471 0.66
108 8VZ 0.426471 0.611111
109 NOJ GLC 0.424242 0.653061
110 GAL FUC 0.421875 0.820513
111 MVP 0.41791 0.693878
112 CGC 0.41791 0.820513
113 NOY BGC 0.415385 0.673469
114 BMA MAN MAN 0.411765 0.868421
115 MAN MNM 0.409091 0.673469
116 IFM BMA 0.409091 0.666667
117 IFM BGC 0.409091 0.666667
118 BMA IFM 0.409091 0.666667
119 BGC BGC BGC BGC BGC BGC BGC BGC 0.408451 0.868421
120 BGC BGC BGC BGC 0.408451 0.868421
121 FUC BGC GAL 0.408451 0.846154
122 MAN 7D1 0.40625 0.780488
123 GLA GAL BGC 5VQ 0.405797 0.785714
124 BGC BGC G2F SHG 0.405063 0.925
125 GLC DMJ 0.402985 0.653061
126 MAN MAN MAN GLC 0.402778 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: 35
This union binding pocket(no: 1) in the query (biounit: 4u31.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TVD BGC 0.003806 0.46093 2.19619
2 2HZQ STR 0.03679 0.40938 2.29885
3 1D8C GLV 0.03223 0.40575 3.3675
4 4S3R 7SA 0.00036 0.43379 3.66032
5 1P7T PYR 0.03507 0.40897 3.80674
6 4OUE IPT 0.048 0.40683 3.83795
7 4XAC AKG 0.02238 0.4212 3.96825
8 1GMN IDS SGN IDS SGN IDS 0.04065 0.40594 4.37158
9 3EMZ HXH 0.04135 0.40536 5.43807
10 1RPJ ALL 0.03319 0.41054 5.55556
11 1UNQ 4IP 0.02354 0.41957 5.6
12 1J0I GLC GLC GLC 0.000798 0.48544 5.61225
13 5AHS SIN 0.04093 0.40201 5.73566
14 1QHO ABD 0.0009503 0.42958 5.85652
15 3W9F I3P 0.01136 0.44323 6.15385
16 2HRL SIA GAL SIA BGC NGA CEQ 0.03594 0.40475 7.08661
17 3K8L CEY 0.0001259 0.47957 7.17423
18 3K8L MT7 0.0003101 0.44541 7.17423
19 1UH4 GLC GLC GLC 0.0002714 0.45797 7.37834
20 1VHZ APR 0.03751 0.40763 7.57576
21 8CGT TM6 0.0008957 0.44724 8.34553
22 3CZG GLC 0.01238 0.43365 8.54037
23 1UA7 ACI GLD GLC ACI G6D BGC 0.001073 0.43695 8.76777
24 3GBE NOJ 0.0005444 0.5095 8.78136
25 5BRP PNG 0.00406 0.46095 9.15493
26 3HYW DCQ 0.03783 0.41011 9.53488
27 4ONT SIA GAL BGC 0.04546 0.40079 9.77918
28 1VB9 GLC GLC GLC GLC GLC GLC 0.00004724 0.41439 12.8205
29 2PWG CTS 0.002015 0.44294 13.4892
30 3WY2 BGC 0.001411 0.44998 14.8699
31 3AXI GLC 0.002449 0.44296 15.4499
32 3VM7 GLC 0.006227 0.4299 16.2602
33 3BMW GLC GLC G6D ACI GLC GLC GLC 0.0009265 0.45034 19.1801
34 4E2O ACI G6D GLC ACI G6D BGC 0.0003293 0.48346 32.1586
35 5A2B MAL 0.0002419 0.51816 36.6197
Pocket No.: 2; Query (leader) PDB : 4U31; Ligand: MVP; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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