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 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: 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 MAN MAN 0.528302 0.688889
5 2M4 0.528302 0.688889
6 BGC BGC 0.528302 0.688889
7 BMA MAN 0.517857 0.711111
8 GLA MBG 0.5 0.659574
9 LAT GLA 0.5 0.688889
10 GAL BGC 0.490909 0.688889
11 BMA GAL 0.490909 0.688889
12 MAL MAL 0.490909 0.673913
13 GLA GAL 0.490909 0.688889
14 BMA BMA 0.490909 0.688889
15 MAB 0.490909 0.688889
16 CBK 0.490909 0.688889
17 GAL GLC 0.490909 0.688889
18 LB2 0.490909 0.688889
19 LBT 0.490909 0.688889
20 LAT 0.490909 0.688889
21 BGC BMA 0.490909 0.688889
22 BGC GLC 0.490909 0.688889
23 CBI 0.490909 0.688889
24 GLA GLA 0.490909 0.688889
25 GLC BGC 0.490909 0.688889
26 M3M 0.490909 0.688889
27 MAN GLC 0.490909 0.688889
28 B2G 0.490909 0.688889
29 GLC GAL 0.490909 0.688889
30 BGC GAL 0.490909 0.688889
31 MAL 0.490909 0.688889
32 N9S 0.490909 0.688889
33 BMA BMA MAN 0.482759 0.673913
34 FRU GAL 0.474576 0.777778
35 BMA FRU 0.474576 0.777778
36 MMA MAN 0.473684 0.659574
37 GAL MBG 0.473684 0.659574
38 DR5 0.473684 0.659574
39 MDM 0.473684 0.659574
40 M13 0.473684 0.659574
41 LAG 0.470588 0.689655
42 BGC OXZ 0.466667 0.764706
43 MAN MAN BMA 0.466667 0.688889
44 9MR 0.466667 0.847826
45 DOM 0.465517 0.733333
46 NAG BMA 0.461538 0.75
47 FMO 0.459016 0.62
48 MT7 0.457627 0.688889
49 BGC GLC GLC GLC GLC 0.457627 0.688889
50 CTR 0.457627 0.688889
51 MLR 0.457627 0.688889
52 BGC GLC GLC 0.457627 0.688889
53 GAL FUC 0.457627 0.652174
54 BMA BMA BMA 0.457627 0.688889
55 BMA MAN BMA 0.457627 0.688889
56 GLC GLC GLC GLC GLC 0.457627 0.688889
57 BGC GLC GLC GLC GLC GLC GLC 0.457627 0.688889
58 U63 0.457627 0.632653
59 MTT 0.457627 0.688889
60 CEY 0.457627 0.688889
61 GLC BGC BGC BGC BGC BGC 0.457627 0.688889
62 DXI 0.457627 0.688889
63 GLC BGC BGC BGC BGC 0.457627 0.688889
64 CTT 0.457627 0.688889
65 MAN BMA BMA BMA BMA 0.457627 0.688889
66 GLC GLC GLC GLC GLC GLC GLC GLC 0.457627 0.688889
67 GLC BGC BGC 0.457627 0.688889
68 BMA BMA BMA BMA BMA BMA 0.457627 0.688889
69 GLC GAL GAL 0.457627 0.688889
70 MAN MAN BMA BMA BMA BMA 0.457627 0.688889
71 CT3 0.457627 0.688889
72 GLA GAL GLC 0.457627 0.688889
73 CEX 0.457627 0.688889
74 CE5 0.457627 0.688889
75 BGC BGC BGC GLC 0.457627 0.688889
76 BGC GLC GLC GLC 0.457627 0.688889
77 CE8 0.457627 0.688889
78 GLC GLC BGC 0.457627 0.688889
79 MAN BMA BMA 0.457627 0.688889
80 GLC BGC GLC 0.457627 0.688889
81 GLC GLC BGC GLC GLC GLC GLC 0.457627 0.688889
82 CE6 0.457627 0.688889
83 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.457627 0.688889
84 BGC BGC BGC BGC BGC BGC 0.457627 0.688889
85 GLC GLC GLC GLC GLC GLC GLC 0.457627 0.688889
86 BMA BMA BMA BMA BMA 0.457627 0.688889
87 GAL GAL GAL 0.457627 0.688889
88 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457627 0.688889
89 B4G 0.457627 0.688889
90 KHO 0.45614 0.772727
91 GLC BGC BGC BGC 0.45 0.688889
92 BGC BGC BGC ASO BGC BGC ASO 0.45 0.688889
93 BGC BGC BGC BGC BGC 0.45 0.688889
94 GLC BGC BGC BGC BGC BGC BGC 0.45 0.688889
95 NOY BGC 0.45 0.74
96 5QP 0.45 0.688889
97 BGC BGC BGC 0.45 0.688889
98 BGC BGC BGC GLC BGC BGC 0.45 0.688889
99 GLA EGA 0.45 0.659574
100 BMA IFM 0.442623 0.808511
101 MAN MNM 0.442623 0.74
102 IFM BMA 0.442623 0.808511
103 MAL EDO 0.442623 0.695652
104 IFM BGC 0.442623 0.808511
105 MAN 7D1 0.440678 0.695652
106 G2F BGC BGC BGC BGC BGC 0.439394 0.62
107 NOJ GLC 0.435484 0.829787
108 GLC DMJ 0.435484 0.829787
109 BMA BMA BMA BMA BMA BMA MAN 0.428571 0.673913
110 MVP 0.428571 0.6
111 CGC 0.428571 0.652174
112 MAN BMA BMA BMA BMA BMA 0.428571 0.673913
113 BGC BGC GLC 0.428571 0.688889
114 GAL NOK 0.426471 0.714286
115 BMA MVL 0.426471 0.689655
116 IDC 0.426471 0.689655
117 GLC GLC XYP 0.426471 0.688889
118 NOK GAL 0.426471 0.714286
119 MVL BMA 0.426471 0.689655
120 BTU 0.42623 0.777778
121 MAN DGO 0.42623 0.673913
122 TUR 0.42623 0.777778
123 GLA GAL GAL 0.421875 0.688889
124 GLA GAL BGC 0.421875 0.688889
125 BMA MAN MAN 0.421875 0.688889
126 MMA 0.42 0.666667
127 GYP 0.42 0.666667
128 AMG 0.42 0.666667
129 MBG 0.42 0.666667
130 ISX 0.419355 0.826087
131 FUC BGC GAL 0.41791 0.673913
132 GAL A2G 0.415385 0.72549
133 GAL NDG 0.415385 0.72549
134 A2G GAL 0.415385 0.72549
135 GAL MGC 0.415385 0.698113
136 8VZ 0.415385 0.672727
137 NDG GAL 0.415385 0.72549
138 GAL NGA 0.415385 0.72549
139 NLC 0.415385 0.72549
140 GLA GAL BGC 5VQ 0.415385 0.632653
141 MAN MAN MAN GLC 0.411765 0.688889
142 GLC 7LQ 0.40625 0.652174
143 OXZ BGC BGC 0.405797 0.75
144 G2I 0.405797 0.829787
145 G3I 0.405797 0.829787
146 GAL GAL FUC 0.402985 0.673913
147 GLA GAL FUC 0.402985 0.673913
148 FUC GAL GLA 0.402985 0.673913
149 FUC GLA GLA 0.402985 0.673913
150 GLA GLA FUC 0.402985 0.673913
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
Feedback