Receptor
PDB id Resolution Class Description Source Keywords
1J0I 2.4 Å EC: 3.2.1.135 CRYSTAL STRUCTURE OF NEOPULLULANASE COMPLEX WITH PANOSE GEOBACILLUS STEAROTHERMOPHILUS BETA-ALPHA-BARRELS HYDROLASE
Ref.: THREE-DIMENSIONAL STRUCTURE AND SUBSTRATE BINDING OF BACILLUS STEAROTHERMOPHILUS NEOPULLULANASE J.MOL.BIOL. V. 326 177 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLC GLC GLC A:601;
B:604;
Valid;
Valid;
none;
none;
submit data
504.438 n/a O1C(O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1J0I 2.4 Å EC: 3.2.1.135 CRYSTAL STRUCTURE OF NEOPULLULANASE COMPLEX WITH PANOSE GEOBACILLUS STEAROTHERMOPHILUS BETA-ALPHA-BARRELS HYDROLASE
Ref.: THREE-DIMENSIONAL STRUCTURE AND SUBSTRATE BINDING OF BACILLUS STEAROTHERMOPHILUS NEOPULLULANASE J.MOL.BIOL. V. 326 177 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1J0I - GLC GLC GLC n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1J0I - GLC GLC GLC n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1J0I - GLC GLC GLC n/a n/a
2 1VB9 - GLC GLC GLC GLC GLC GLC n/a n/a
3 2D2O - GLC GLC GLC GLC GLC GLC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC GLC GLC; Similar ligands found: 169
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC GLC BGC 1 1
2 GLC GLC GLC 1 1
3 MAN MAN MAN 1 1
4 GLC GLC GLC GLC BGC 1 1
5 MLB 0.953488 1
6 MAN BMA 0.953488 1
7 GLA GLC 0.953488 1
8 BMA GLA 0.953488 1
9 BGC GLA 0.953488 1
10 LAK 0.953488 1
11 GAL GAL 0.953488 1
12 GLA BGC 0.953488 1
13 GLA BMA 0.953488 1
14 AHR AHR AHR 0.744681 0.857143
15 FUB AHR AHR 0.744681 0.857143
16 MAN MAN MAN MAN 0.736842 1
17 MAN MAN BMA MAN 0.736842 1
18 FUB AHR 0.717391 0.857143
19 AHR AHR 0.717391 0.857143
20 GLC GLC GLC GLC 0.684211 1
21 MAN MMA 0.666667 0.942857
22 GLC GLC GLC GLC GLC GLC 0.661017 1
23 GLC GLC GLC BGC 0.639344 1
24 M5S 0.612903 1
25 MAN BMA MAN MAN MAN 0.612903 1
26 MAN MAN MAN BMA MAN 0.58209 1
27 BMA BMA GLA BMA BMA 0.530303 1
28 MAN MMA MAN 0.52381 0.942857
29 FRU GLC GLA 0.523077 0.891892
30 RAF 0.523077 0.891892
31 MAN MAN MAN BMA MAN MAN MAN 0.506494 0.942857
32 NGB 0.492754 0.622642
33 GLA 0.488889 0.848485
34 BGC 0.488889 0.848485
35 MAN 0.488889 0.848485
36 ALL 0.488889 0.848485
37 GIV 0.488889 0.848485
38 BMA 0.488889 0.848485
39 GXL 0.488889 0.848485
40 GLC 0.488889 0.848485
41 WOO 0.488889 0.848485
42 GAL 0.488889 0.848485
43 SUC GLA 0.478873 0.891892
44 MAN H1M MAN 0.478261 0.868421
45 BMA BMA MAN 0.474576 0.970588
46 4CQ 0.46875 0.970588
47 WZ2 0.463768 0.868421
48 NAG MAN BMA 0.459459 0.733333
49 NAG MAN MAN 0.459459 0.733333
50 GAL GLC 0.45614 1
51 BGC GLC 0.45614 1
52 CBI 0.45614 1
53 MAL 0.45614 1
54 LAT 0.45614 1
55 LBT 0.45614 1
56 BGC GAL 0.45614 1
57 N9S 0.45614 1
58 B2G 0.45614 1
59 MAL MAL 0.45614 0.970588
60 MAB 0.45614 1
61 BMA GAL 0.45614 1
62 GAL BGC 0.45614 1
63 GLC BGC 0.45614 1
64 GLA GAL 0.45614 1
65 CBK 0.45614 1
66 GLC GAL 0.45614 1
67 BGC BMA 0.45614 1
68 GLA GLA 0.45614 1
69 BMA BMA 0.45614 1
70 RGG 0.454545 0.882353
71 WZ3 0.450704 0.916667
72 DEG 0.446429 0.769231
73 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.445783 0.6875
74 1GN ACY GAL ACY 1GN BGC GAL BGC 0.445783 0.6875
75 DMJ MAN 0.444444 0.727273
76 BMA BMA BMA BMA BMA BMA MAN 0.444444 0.970588
77 MAN BMA BMA BMA BMA BMA 0.444444 0.970588
78 NAG BMA MAN MAN MAN MAN 0.444444 0.733333
79 NOJ BGC 0.444444 0.727273
80 GLC BGC BGC BGC XYS BGC XYS XYS 0.4375 0.916667
81 IFM MAN 0.4375 0.744186
82 M6D 0.433962 0.674419
83 G6P 0.433962 0.674419
84 BG6 0.433962 0.674419
85 M6P 0.433962 0.674419
86 A6P 0.433962 0.674419
87 BGP 0.433962 0.674419
88 DGD 0.433735 0.733333
89 LB2 0.431034 1
90 MAN GLC 0.431034 1
91 M3M 0.431034 1
92 EBQ 0.431034 0.837838
93 EBG 0.431034 0.837838
94 BGC BGC XYS BGC 0.426667 0.942857
95 CT3 0.42623 1
96 MLR 0.42623 1
97 GLC GLC BGC GLC GLC GLC GLC 0.42623 1
98 CEY 0.42623 1
99 GLC BGC GLC 0.42623 1
100 GLC GAL GAL 0.42623 1
101 GLC GLC GLC GLC GLC GLC GLC GLC 0.42623 1
102 GLC GLC BGC 0.42623 1
103 GLC GLC GLC GLC GLC GLC GLC 0.42623 1
104 BGC GLC GLC GLC GLC 0.42623 1
105 MAN MAN BMA BMA BMA BMA 0.42623 1
106 B4G 0.42623 1
107 MAN BMA BMA BMA BMA 0.42623 1
108 CEX 0.42623 1
109 BMA BMA BMA BMA BMA 0.42623 1
110 DXI 0.42623 1
111 GLC BGC BGC BGC BGC BGC 0.42623 1
112 CTT 0.42623 1
113 CTR 0.42623 1
114 BMA BMA BMA 0.42623 1
115 GLC GLC GLC GLC GLC 0.42623 1
116 BGC GLC GLC 0.42623 1
117 GLC BGC BGC 0.42623 1
118 MAN BMA BMA 0.42623 1
119 MTT 0.42623 1
120 BMA BMA BMA BMA BMA BMA 0.42623 1
121 BGC GLC GLC GLC GLC GLC GLC 0.42623 1
122 CE5 0.42623 1
123 BMA MAN BMA 0.42623 1
124 BGC GLC GLC GLC 0.42623 1
125 GLA GAL GLC 0.42623 1
126 GAL GAL GAL 0.42623 1
127 CE6 0.42623 1
128 GLC BGC BGC BGC BGC 0.42623 1
129 BGC BGC BGC BGC BGC BGC 0.42623 1
130 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.42623 1
131 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.42623 1
132 MT7 0.42623 1
133 BGC BGC BGC GLC 0.42623 1
134 CE8 0.42623 1
135 HEX GLC 0.423729 0.714286
136 BHG 0.423729 0.714286
137 GLC HEX 0.423729 0.714286
138 JZR 0.423729 0.714286
139 TRE 0.42 1
140 WZ5 0.418605 0.702128
141 GAL GAL SO4 0.41791 0.702128
142 KGM 0.416667 0.738095
143 B7G 0.416667 0.738095
144 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.41573 0.733333
145 BGC BGC 0.413793 1
146 2M4 0.413793 1
147 MAN MAN 0.413793 1
148 MMA 0.411765 0.857143
149 AMG 0.411765 0.857143
150 MBG 0.411765 0.857143
151 GYP 0.411765 0.857143
152 GLC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
153 BGC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
154 BGC BGC XYS BGC XYS BGC XYS 0.410256 0.942857
155 SER MAN 0.409836 0.775
156 BOG 0.409836 0.738095
157 BNG 0.409836 0.738095
158 HSJ 0.409836 0.738095
159 GLC GLC XYS XYS 0.408451 0.914286
160 GL1 0.407407 0.697674
161 M1P 0.407407 0.697674
162 XGP 0.407407 0.697674
163 G1P 0.407407 0.697674
164 6SA 0.40625 0.733333
165 AXR BXY BXY BXX 0.405405 0.789474
166 NAG BMA MAN MAN MAN MAN MAN 0.405063 0.868421
167 GAL FUC 0.403226 0.941176
168 GAL BGC NAG GAL 0.402597 0.733333
169 GAL BGC BGC XYS 0.4 0.942857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1J0I; Ligand: GLC GLC GLC; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 1j0i.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4S3R 7SA 0.0003091 0.50636 2.21088
2 1SAY PYR 0.007104 0.43952 2.21607
3 3K00 MTT 0.02108 0.40689 4.15648
4 1G94 DAF GLC DAF GLC GLC 0.00001091 0.56449 4.24107
5 2GSD NAD 0.04178 0.4008 4.47761
6 3KLL MAL 0.0002132 0.51601 5.10204
7 4TVD BGC 0.00003652 0.53621 5.27211
8 4U31 MVP 0.000798 0.48544 5.61225
9 4W93 3L9 0.00007334 0.53809 7.66129
10 1PIG AGL GLC HMC AGL GLC BGC 0.00003043 0.56216 7.8629
11 2GDV BGC 0.000001939 0.58787 9.3254
12 3CZG GLC 0.000003696 0.54626 9.35374
13 3UER BTU 0.00000009703 0.61457 9.52381
14 3K8L CEY 0.00000004726 0.52054 9.52381
15 3K8L MT7 0.00000005787 0.47386 9.52381
16 2FHF GLC GLC GLC GLC 0.00001461 0.42961 9.52381
17 5CGM MAL 0.001319 0.4351 10.034
18 1GJW MAL 0.0004046 0.46623 10.8844
19 3KIV ACA 0.004927 0.40579 11.3924
20 1UA7 ACI GLD GLC ACI G6D BGC 0.000007547 0.45236 15.4028
21 2GJP BGC GLC DAF GLC GLC GLC DAF 0.00009021 0.56139 18.3505
22 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.00008252 0.53702 20.9184
23 1JDC GLC GLC GLC GLC 0.000001799 0.59792 27.2727
24 2PWG CTS 0.0000004022 0.62373 27.8777
25 3AXI GLC 0.0000007801 0.6068 28.2313
26 3GBE NOJ 0.00000001929 0.61191 28.4946
27 4HPH SUC 0.0000001892 0.62926 29.1592
28 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.0001073 0.5312 29.1925
29 4M56 GLO 0.0006953 0.42804 29.7683
30 5DO8 BGC 0.0000002932 0.58948 30.4505
31 5BRP PNG 0.0000308 0.53802 30.8099
32 2ZID GLC GLC GLC 0.0000001361 0.63966 30.9392
33 3BMW GLC GLC G6D ACI GLC GLC GLC 0.00000002566 0.6878 31.9728
34 2D3N GLC 0.00008603 0.53758 32.3711
35 2D3N GLC GLC GLC GLC 0.00011 0.53758 32.3711
36 2D3N GLC GLC GLC GLC GLC GLC 0.00009769 0.53758 32.3711
37 2CXG GLC G6D ACI GLC 0.0000001092 0.68563 32.483
38 8CGT TM6 0.0000003802 0.63353 32.6531
39 3EDF ACX 0.000000001367 0.74632 33.5034
40 3EDF CE6 0.000000001613 0.74632 33.5034
41 1QHO ABD 0.00000007047 0.6824 35.7143
42 1UKQ GLC ACI G6D GLC 0.0000004061 0.6373 36.2245
43 2GVY GLC GLC 0.000000009053 0.65052 38.4937
44 3VM7 GLC 0.01109 0.42544 39.0244
45 1LWJ ACG 0.0000003841 0.6277 39.4558
46 3WY2 BGC 0.00000005877 0.55713 39.5911
47 5A2B MAL 0.000000003658 0.71372 45.4728
Pocket No.: 2; Query (leader) PDB : 1J0I; Ligand: GLC GLC GLC; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 1j0i.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3N29 NSD 0.01385 0.40739 2.39234
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