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 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: MVP; Similar ligands found: 153
No: Ligand ECFP6 Tc MDL keys Tc
1 MVP 1 1
2 LAT GLA 0.581818 0.733333
3 BGC GAL 0.571429 0.733333
4 LAT 0.571429 0.733333
5 BMA BMA 0.571429 0.733333
6 GLC GAL 0.571429 0.733333
7 LBT 0.571429 0.733333
8 B2G 0.571429 0.733333
9 MAL MAL 0.571429 0.717391
10 BMA GAL 0.571429 0.733333
11 GAL BGC 0.571429 0.733333
12 GLA GLA 0.571429 0.733333
13 CBK 0.571429 0.733333
14 GAL GLC 0.571429 0.733333
15 CBI 0.571429 0.733333
16 GLA GAL 0.571429 0.733333
17 MAB 0.571429 0.733333
18 MAL 0.571429 0.733333
19 BGC GLC 0.571429 0.733333
20 BGC BMA 0.571429 0.733333
21 GLC BGC 0.571429 0.733333
22 N9S 0.571429 0.733333
23 MMA MAN 0.551724 0.702128
24 DR5 0.551724 0.702128
25 MAL EDO 0.540984 0.73913
26 BGC GLC GLC GLC GLC GLC GLC 0.533333 0.733333
27 CEY 0.533333 0.733333
28 MT7 0.533333 0.733333
29 CE5 0.533333 0.733333
30 GLC BGC BGC BGC BGC 0.533333 0.733333
31 GLC BGC BGC 0.533333 0.733333
32 GAL GAL GAL 0.533333 0.733333
33 CTR 0.533333 0.733333
34 GLC GLC GLC GLC GLC GLC GLC GLC 0.533333 0.733333
35 BMA MAN BMA 0.533333 0.733333
36 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.533333 0.733333
37 BGC BGC BGC BGC BGC BGC 0.533333 0.733333
38 MAN MAN BMA BMA BMA BMA 0.533333 0.733333
39 CE6 0.533333 0.733333
40 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.533333 0.733333
41 GLA GAL GLC 0.533333 0.733333
42 MLR 0.533333 0.733333
43 GLC GLC GLC GLC GLC 0.533333 0.733333
44 BMA BMA BMA 0.533333 0.733333
45 BMA BMA BMA BMA BMA BMA 0.533333 0.733333
46 MTT 0.533333 0.733333
47 MAN BMA BMA BMA BMA 0.533333 0.733333
48 CEX 0.533333 0.733333
49 GLC GLC BGC GLC GLC GLC GLC 0.533333 0.733333
50 GLC BGC GLC 0.533333 0.733333
51 GLC BGC BGC BGC BGC BGC 0.533333 0.733333
52 B4G 0.533333 0.733333
53 BGC GLC GLC 0.533333 0.733333
54 MAN BMA BMA 0.533333 0.733333
55 CE8 0.533333 0.733333
56 BMA BMA BMA BMA BMA 0.533333 0.733333
57 BGC GLC GLC GLC GLC 0.533333 0.733333
58 BGC BGC BGC GLC 0.533333 0.733333
59 CTT 0.533333 0.733333
60 CT3 0.533333 0.733333
61 GLC GLC GLC GLC GLC GLC GLC 0.533333 0.733333
62 BGC GLC GLC GLC 0.533333 0.733333
63 GLC GAL GAL 0.533333 0.733333
64 DXI 0.533333 0.733333
65 GLC GLC BGC 0.533333 0.733333
66 GLA EGA 0.52459 0.702128
67 YO5 0.519231 0.911111
68 GPM 0.519231 0.911111
69 MAN BMA BMA BMA BMA BMA 0.5 0.717391
70 BGC BGC GLC 0.5 0.733333
71 BMA BMA BMA BMA BMA BMA MAN 0.5 0.717391
72 GLA GAL BGC 0.492308 0.733333
73 GLA GAL GAL 0.492308 0.733333
74 TRE 0.490196 0.733333
75 GLA GAL BGC 5VQ 0.484848 0.673469
76 U63 0.483871 0.673469
77 T6P 0.47541 0.955556
78 2M4 0.474576 0.733333
79 BGC BGC 0.474576 0.733333
80 MAN MAN 0.474576 0.733333
81 GLA MBG 0.474576 0.702128
82 XGP 0.472727 0.888889
83 M1P 0.472727 0.888889
84 G1P 0.472727 0.888889
85 GL1 0.472727 0.888889
86 GLC GLC GLC GLC GLC GLC 0.471429 0.733333
87 G2I 0.471429 0.660377
88 G3I 0.471429 0.660377
89 BMA MAN 0.467742 0.717391
90 GLA GAL GLC NBU 0.463768 0.647059
91 BGC BGC BGC BGC 0.463768 0.733333
92 BGC BGC BGC BGC BGC BGC BGC BGC 0.463768 0.733333
93 G2F BGC BGC BGC BGC BGC 0.463768 0.66
94 GAL FUC 0.460317 0.695652
95 GLC GLC XYS 0.458333 0.717391
96 DMU 0.450704 0.641509
97 OXZ BGC BGC 0.450704 0.690909
98 LMU 0.450704 0.641509
99 LMT 0.450704 0.641509
100 GLC GLC XYP 0.450704 0.733333
101 UMQ 0.450704 0.641509
102 DOM 0.444444 0.777778
103 SOR GLC GLC 0.444444 0.755556
104 LB2 0.442623 0.733333
105 M3M 0.442623 0.733333
106 MAN GLC 0.442623 0.733333
107 NPJ 0.44 0.606557
108 GLC GLC GLC BGC 0.438356 0.733333
109 BMA BMA MAN 0.4375 0.717391
110 CGC 0.432836 0.695652
111 ABL 0.432836 0.614035
112 SOR GLC GLC GLC 0.432432 0.755556
113 BMA BMA GLA BMA BMA 0.432432 0.733333
114 6UZ 0.432432 0.68
115 LAG 0.432432 0.612903
116 5QP 0.430769 0.695652
117 MDM 0.428571 0.702128
118 GLO GLC GLC 0.428571 0.73913
119 M13 0.428571 0.702128
120 RZM 0.428571 0.6
121 RCB 0.428571 0.606557
122 GAL MBG 0.428571 0.702128
123 GTM BGC BGC 0.426667 0.66
124 10M 0.426667 0.607143
125 MAN MAN BMA 0.424242 0.733333
126 9MR 0.424242 0.641509
127 FUC BGC GAL 0.422535 0.717391
128 R1P 0.418182 0.808511
129 FMO 0.41791 0.693878
130 GLO GLC GLC GLC 0.417722 0.73913
131 LSE 0.413333 0.631579
132 4MU BGC BGC 0.409639 0.62963
133 BGC BGC BGC ASO BGC BGC ASO 0.409091 0.733333
134 GLC BGC BGC BGC 0.409091 0.733333
135 BGC BGC BGC BGC BGC 0.409091 0.733333
136 BMA FRU 0.409091 0.744681
137 FRU GAL 0.409091 0.744681
138 BGC BGC BGC 0.409091 0.733333
139 GLC BGC BGC BGC BGC BGC BGC 0.409091 0.733333
140 BGC BGC BGC GLC BGC BGC 0.409091 0.733333
141 BMA MAN MAN 0.405797 0.733333
142 MGL SGC GLC GLC 0.405063 0.66
143 BGC BGC SGC MGL 0.405063 0.66
144 BGC GLA GAL FUC 0.405063 0.717391
145 CM5 0.405063 0.708333
146 4MU BGC BGC BGC BGC 0.404762 0.62963
147 BGC OXZ 0.402985 0.672727
148 IFM BMA 0.402985 0.641509
149 IFM BGC 0.402985 0.641509
150 ISX 0.402985 0.622642
151 BMA IFM 0.402985 0.641509
152 MA4 0.4 0.708333
153 BGC BGC G2F SHG 0.4 0.647059
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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