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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 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: MVP; Similar ligands found: 145
No: Ligand ECFP6 Tc MDL keys Tc
1 MVP 1 1
2 LAT GLA 0.581818 0.733333
3 GLA GLA 0.571429 0.733333
4 BMA GAL 0.571429 0.733333
5 GLC GAL 0.571429 0.733333
6 BGC BMA 0.571429 0.733333
7 LAT 0.571429 0.733333
8 CBI 0.571429 0.733333
9 GAL BGC 0.571429 0.733333
10 LBT 0.571429 0.733333
11 B2G 0.571429 0.733333
12 N9S 0.571429 0.733333
13 GLA GAL 0.571429 0.733333
14 MAB 0.571429 0.733333
15 BGC GAL 0.571429 0.733333
16 MAL 0.571429 0.733333
17 CBK 0.571429 0.733333
18 DR5 0.551724 0.702128
19 MMA MAN 0.551724 0.702128
20 MAL EDO 0.540984 0.73913
21 GLA GAL BGC 0.533333 0.733333
22 BGC GLC GLC GLC 0.533333 0.733333
23 CT3 0.533333 0.733333
24 GLA GAL GLC 0.533333 0.733333
25 BGC BGC BGC BGC BGC BGC 0.533333 0.733333
26 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.533333 0.733333
27 CTT 0.533333 0.733333
28 GLC GLC BGC 0.533333 0.733333
29 CEY 0.533333 0.733333
30 BGC BGC BGC BGC 0.533333 0.733333
31 B4G 0.533333 0.733333
32 GLC BGC BGC 0.533333 0.733333
33 MT7 0.533333 0.733333
34 MAN BMA BMA BMA BMA BMA 0.533333 0.733333
35 BMA MAN BMA 0.533333 0.733333
36 BGC BGC BGC BGC BGC 0.533333 0.733333
37 BGC GLC GLC 0.533333 0.733333
38 MAN MAN BMA BMA BMA BMA 0.533333 0.733333
39 GLC BGC BGC BGC BGC 0.533333 0.733333
40 MLR 0.533333 0.733333
41 MAN BMA BMA 0.533333 0.733333
42 BMA BMA BMA BMA BMA 0.533333 0.733333
43 MAN BMA BMA BMA BMA 0.533333 0.733333
44 DXI 0.533333 0.733333
45 GLC BGC GLC 0.533333 0.733333
46 GAL GAL GAL 0.533333 0.733333
47 BGC GLC GLC GLC GLC 0.533333 0.733333
48 CE8 0.533333 0.733333
49 CE6 0.533333 0.733333
50 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.533333 0.733333
51 BMA BMA BMA BMA BMA BMA 0.533333 0.733333
52 BMA BMA BMA 0.533333 0.733333
53 BGC GLC GLC GLC GLC GLC GLC 0.533333 0.733333
54 GLC BGC BGC BGC BGC BGC 0.533333 0.733333
55 GLC BGC BGC BGC 0.533333 0.733333
56 GLC GAL GAL 0.533333 0.733333
57 BGC BGC BGC GLC 0.533333 0.733333
58 CE5 0.533333 0.733333
59 MTT 0.533333 0.733333
60 CTR 0.533333 0.733333
61 BGC BGC BGC 0.533333 0.733333
62 BGC BGC GLC 0.533333 0.733333
63 GLC GLC GLC GLC GLC 0.533333 0.733333
64 CEX 0.533333 0.733333
65 GLA EGA 0.52459 0.702128
66 GPM 0.519231 0.911111
67 YO5 0.519231 0.911111
68 BQZ 0.518519 0.666667
69 XYT 0.5 0.955556
70 GLA GAL GAL 0.492308 0.733333
71 TRE 0.490196 0.733333
72 GLA GAL BGC 5VQ 0.484848 0.673469
73 U63 0.483871 0.673469
74 T6P 0.47541 0.955556
75 GLA MBG 0.474576 0.702128
76 2M4 0.474576 0.733333
77 G1P 0.472727 0.888889
78 XGP 0.472727 0.888889
79 GL1 0.472727 0.888889
80 M1P 0.472727 0.888889
81 G2I 0.471429 0.660377
82 G3I 0.471429 0.660377
83 BMA BMA 0.467742 0.717391
84 BGC BGC 0.467742 0.717391
85 GLA GAL GLC NBU 0.463768 0.647059
86 BGC BGC BGC BGC BGC BGC BGC BGC 0.463768 0.733333
87 G2F BGC BGC BGC BGC BGC 0.463768 0.66
88 GAL FUC 0.460317 0.695652
89 GLC GLC XYS 0.458333 0.717391
90 BGC BGC BGC FRU 0.457143 0.765957
91 LMU 0.450704 0.641509
92 DMU 0.450704 0.641509
93 UMQ 0.450704 0.641509
94 OXZ BGC BGC 0.450704 0.690909
95 LMT 0.450704 0.641509
96 GLC GLC XYP 0.450704 0.733333
97 DOM 0.444444 0.777778
98 SOR GLC GLC 0.444444 0.755556
99 NGR 0.442623 0.733333
100 M3M 0.442623 0.733333
101 LB2 0.442623 0.733333
102 MAN GLC 0.442623 0.733333
103 NPJ 0.44 0.606557
104 GLC GLC GLC BGC 0.438356 0.733333
105 CGC 0.432836 0.695652
106 ABL 0.432836 0.614035
107 BMA BMA GLA BMA BMA 0.432432 0.733333
108 6UZ 0.432432 0.68
109 LAG 0.432432 0.612903
110 SOR GLC GLC GLC 0.432432 0.755556
111 GLO GLC GLC GLC 0.432432 0.755556
112 5QP 0.430769 0.695652
113 RZM 0.428571 0.6
114 GAL MBG 0.428571 0.702128
115 MDM 0.428571 0.702128
116 GLO GLC GLC 0.428571 0.73913
117 RCB 0.428571 0.606557
118 M13 0.428571 0.702128
119 GTM BGC BGC 0.426667 0.66
120 10M 0.426667 0.607143
121 BMA BMA MAN 0.424242 0.733333
122 MAN MAN BMA 0.424242 0.733333
123 9MR 0.424242 0.641509
124 FUC BGC GAL 0.422535 0.717391
125 R1P 0.418182 0.808511
126 FMO 0.41791 0.693878
127 LSE 0.413333 0.631579
128 4MU BGC BGC 0.409639 0.62963
129 GLC BGC BGC BGC BGC BGC BGC 0.409091 0.733333
130 FRU GAL 0.409091 0.744681
131 BGC BGC BGC GLC BGC BGC 0.409091 0.733333
132 BMA FRU 0.409091 0.744681
133 CM5 0.405063 0.708333
134 MGL SGC GLC GLC 0.405063 0.66
135 MGL SGC BGC BGC 0.405063 0.66
136 BGC BGC SGC MGL 0.405063 0.66
137 BGC GLA GAL FUC 0.405063 0.717391
138 4MU BGC BGC BGC BGC 0.404762 0.62963
139 ISX 0.402985 0.622642
140 IFM BMA 0.402985 0.618182
141 IFM BGC 0.402985 0.618182
142 BMA IFM 0.402985 0.618182
143 BGC OXZ 0.402985 0.672727
144 MA4 0.4 0.708333
145 BMA MAN MAN MAN 0.4 0.733333
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: 82
This union binding pocket(no: 1) in the query (biounit: 4u31.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 1JQN DCO 1.61054
2 3KLL MAL 1.75695
3 3WIR BGC 1.75695
4 4EJN 0R4 1.79372
5 2GDV BGC 1.98413
6 4TVD BGC 2.19619
7 2HZQ STR 2.29885
8 3BP1 GUN 2.41379
9 1G94 DAF GLC DAF GLC GLC 3.34821
10 3NOJ PYR 3.36134
11 1D8C GLV 3.3675
12 1QFT HSM 3.42857
13 4S3R 7SA 3.66032
14 5NG7 SER 3.67893
15 1Q19 SSC 3.77734
16 1P7T PYR 3.80674
17 4XAC AKG 3.96825
18 1JOC ITP 4
19 6AM8 TRP 4.0404
20 5URY PAM 4.10959
21 1JG9 GLC 4.14013
22 4D1J DGJ 4.25926
23 5GLN XYP XYP XYP 4.36047
24 3EMZ HXH 5.43807
25 1H5R G1P 5.46075
26 1RPJ ALL 5.55556
27 1UNQ 4IP 5.6
28 5Y02 MXN 5.60748
29 5Y02 HBX 5.60748
30 1J0I GLC GLC GLC 5.61225
31 5AHS SIN 5.73566
32 4LO6 SIA GAL 5.78947
33 1QHO ABD 5.85652
34 5GQI CTP 6.07287
35 3W9F I3P 6.15385
36 1IZC PYR 6.19469
37 5DYO FLU 6.60377
38 3EDF ACX 6.82196
39 3EDF CE6 6.82196
40 2J9L ATP 7.02703
41 6BYF CIT 7.05882
42 2HRL SIA GAL SIA BGC NGA CEQ 7.08661
43 6BS6 GLC GLC GLC GLC GLC GLC GLC 7.17423
44 6BS6 GLC GLC GLC GLC 7.17423
45 5A6B OAN 7.25309
46 1UH4 GLC GLC GLC 7.37834
47 1VHZ APR 7.57576
48 5DZ2 212 7.98817
49 3FSY SCA 8.13253
50 1JW0 GUA 8.22785
51 6C0B MLI 8.33333
52 8CGT TM6 8.34553
53 1GJW MAL 8.47724
54 3CZG GLC 8.54037
55 1UA7 ACI GLD GLC ACI G6D BGC 8.76777
56 3GBE NOJ 8.78136
57 3IWD M2T 8.82353
58 4B5W PYR 8.98438
59 5BRP PNG 9.15493
60 3HYW DCQ 9.53488
61 2ZUX RAM 9.64467
62 4ONT SIA GAL BGC 9.77918
63 3S5Y DGJ 11.3065
64 4B2H C3F 12.1622
65 1VB9 GLC GLC GLC GLC GLC GLC 12.8205
66 4HPH SUC 13.2379
67 5WCZ NOJ 13.4812
68 2PWG CTS 13.4892
69 5DO8 BGC 13.5135
70 2ZID GLC GLC GLC 14.733
71 3WY2 BGC 14.8699
72 5ZCE MTT 15.1351
73 3AXI GLC 15.4499
74 6A0J GLC GLC GLC GLC 15.4989
75 3VM7 GLC 16.2602
76 3UER TUR 17.7099
77 3UER BTU 17.7099
78 3BMW GLC GLC G6D ACI GLC GLC GLC 19.1801
79 1UKQ GLC ACI G6D GLC 19.6193
80 1LWJ ACG 24.4898
81 4E2O ACI G6D GLC ACI G6D BGC 32.1586
82 5A2B MAL 36.6197
Pocket No.: 2; Query (leader) PDB : 4U31; Ligand: MVP; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 4u31.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4NZ6 DLY 2.23642
2 3KL3 DHI 2.24439
3 6GN6 GLC 3.13199
4 1JDC GLC GLC GLC GLC 3.2634
5 2VWT PYR 4.11985
6 6CZY PMP 4.41989
7 1ZX5 LFR 4.66667
8 5C79 PBU 4.83162
9 1M2X MCO 5.38117
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