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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 O(CC1...
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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: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN MAN 1 1
2 BMA MAN MAN 1 1
3 GLC GLC GLC 1 1
4 GLC GLC GLC GLC BGC 1 1
5 GLC GLC GLC GLC GLC BGC 1 1
6 MAN BMA 0.953488 1
7 BMA MAN 0.953488 1
8 BMA GLA 0.953488 1
9 GLA GLC 0.953488 1
10 LAK 0.953488 1
11 GLA BGC 0.953488 1
12 MLB 0.953488 1
13 GAL GAL 0.953488 1
14 MAN MAN 0.953488 1
15 GLC BGC 0.953488 1
16 BGC GLA 0.953488 1
17 GLA BMA 0.953488 1
18 GLC GLC 0.953488 1
19 GAL GLC 0.953488 1
20 BGC GLC 0.953488 1
21 FUB AHR AHR 0.744681 0.857143
22 AHR AHR AHR AHR AHR AHR 0.744681 0.857143
23 MAN MAN BMA MAN 0.736842 1
24 MAN MAN MAN MAN 0.736842 1
25 AHR AHR 0.717391 0.857143
26 FUB AHR 0.717391 0.857143
27 MAN MMA 0.666667 0.942857
28 MAN BMA MAN 0.649123 1
29 GLC GLC GLC BGC 0.639344 1
30 M5S 0.612903 1
31 MAN BMA MAN MAN MAN 0.612903 1
32 MAN MAN MAN BMA MAN 0.58209 1
33 MAN MAN MAN MAN MAN MAN MAN 0.56338 1
34 STW 0.538462 0.891892
35 BMA BMA GLA BMA BMA 0.530303 1
36 MAN MMA MAN 0.52381 0.942857
37 RAF 0.523077 0.891892
38 MAN MAN MAN BMA MAN MAN MAN 0.506494 0.942857
39 NGB 0.492754 0.622642
40 BGC 0.488889 0.848485
41 GXL 0.488889 0.848485
42 GLC 0.488889 0.848485
43 GIV 0.488889 0.848485
44 MAN 0.488889 0.848485
45 BMA 0.488889 0.848485
46 WOO 0.488889 0.848485
47 GLA 0.488889 0.848485
48 GAL 0.488889 0.848485
49 ALL 0.488889 0.848485
50 AHR AHR AHR 0.483333 0.805556
51 SUC GLA 0.478873 0.891892
52 BMA MAN MAN MAN MAN 0.471429 1
53 4CQ 0.46875 0.970588
54 WZ2 0.463768 0.868421
55 NAG MAN MAN 0.459459 0.733333
56 B2G 0.45614 1
57 CBI 0.45614 1
58 LAT 0.45614 1
59 GLA GAL 0.45614 1
60 MAL 0.45614 1
61 GLA GLA 0.45614 1
62 BGC BMA 0.45614 1
63 GLC GAL 0.45614 1
64 BMA GAL 0.45614 1
65 BGC GAL 0.45614 1
66 MAB 0.45614 1
67 GAL BGC 0.45614 1
68 N9S 0.45614 1
69 CBK 0.45614 1
70 LBT 0.45614 1
71 RGG 0.454545 0.882353
72 NOJ BGC 0.451613 0.695652
73 DMJ MAN 0.451613 0.695652
74 WZ3 0.450704 0.916667
75 DEG 0.446429 0.769231
76 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.445783 0.6875
77 1GN ACY GAL ACY 1GN BGC GAL BGC 0.445783 0.6875
78 IFM MAN 0.444444 0.711111
79 EMZ 0.44 0.783784
80 M6P 0.433962 0.674419
81 M6D 0.433962 0.674419
82 BGP 0.433962 0.674419
83 G6P 0.433962 0.674419
84 BG6 0.433962 0.674419
85 A6P 0.433962 0.674419
86 DGD 0.433735 0.733333
87 GAL GAL SO4 0.432836 0.66
88 EBQ 0.431034 0.789474
89 MAN GLC 0.431034 1
90 M3M 0.431034 1
91 EBG 0.431034 0.837838
92 LB2 0.431034 1
93 NGR 0.431034 1
94 BGC BGC XYS BGC 0.426667 0.942857
95 BMA MAN BMA 0.42623 1
96 CTR 0.42623 1
97 CE5 0.42623 1
98 GLC BGC BGC BGC BGC 0.42623 1
99 MT7 0.42623 1
100 BMA BMA BMA 0.42623 1
101 MAN MAN BMA BMA BMA BMA 0.42623 1
102 BMA BMA BMA BMA BMA 0.42623 1
103 MTT 0.42623 1
104 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.42623 1
105 BGC BGC BGC BGC BGC 0.42623 1
106 MLR 0.42623 1
107 BGC GLC GLC 0.42623 1
108 BGC GLC GLC GLC GLC GLC GLC 0.42623 1
109 MAN BMA BMA BMA BMA 0.42623 1
110 GLA GAL BGC 0.42623 1
111 CE6 0.42623 1
112 MAN BMA BMA 0.42623 1
113 DXI 0.42623 1
114 GLC BGC BGC BGC 0.42623 1
115 CE8 0.42623 1
116 BGC GLC GLC GLC GLC 0.42623 1
117 GLC BGC BGC 0.42623 1
118 B4G 0.42623 1
119 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.42623 1
120 MAN BMA BMA BMA BMA BMA 0.42623 1
121 CEY 0.42623 1
122 GLA GAL GLC 0.42623 1
123 BGC BGC BGC BGC BGC BGC 0.42623 1
124 CT3 0.42623 1
125 BGC GLC GLC GLC 0.42623 1
126 GLC GLC BGC 0.42623 1
127 GLC BGC BGC BGC BGC BGC 0.42623 1
128 GLC BGC GLC 0.42623 1
129 BGC BGC GLC 0.42623 1
130 CEX 0.42623 1
131 BGC BGC BGC 0.42623 1
132 GAL GAL GAL 0.42623 1
133 BGC BGC BGC BGC 0.42623 1
134 GLC GLC GLC GLC GLC 0.42623 1
135 BGC BGC BGC GLC 0.42623 1
136 GLC GAL GAL 0.42623 1
137 CTT 0.42623 1
138 BMA BMA BMA BMA BMA BMA 0.42623 1
139 BMA Z4Y NAG 0.425 0.717391
140 BHG 0.423729 0.714286
141 GLC HEX 0.423729 0.714286
142 JZR 0.423729 0.714286
143 TRE 0.42 1
144 WZ5 0.418605 0.702128
145 KGM 0.416667 0.738095
146 B7G 0.416667 0.738095
147 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.41573 0.733333
148 2M4 0.413793 1
149 MMA 0.411765 0.857143
150 GYP 0.411765 0.857143
151 AMG 0.411765 0.857143
152 MBG 0.411765 0.857143
153 BGC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
154 GLC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
155 BGC BGC XYS BGC XYS BGC XYS 0.410256 0.942857
156 BNG 0.409836 0.738095
157 BOG 0.409836 0.738095
158 HSJ 0.409836 0.738095
159 XGP 0.407407 0.697674
160 G1P 0.407407 0.697674
161 GL1 0.407407 0.697674
162 M1P 0.407407 0.697674
163 6SA 0.40625 0.733333
164 NAG BMA MAN MAN MAN MAN MAN 0.405063 0.868421
165 SER MAN 0.403226 0.72093
166 GAL FUC 0.403226 0.941176
167 XYT 0.402985 0.767442
168 GAL BGC NAG GAL 0.402597 0.733333
169 BQZ 0.4 0.909091
170 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 with APoc: 61
This union binding pocket(no: 1) in the query (biounit: 1j0i.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4S3R 7SA 2.21088
2 1SAY PYR 2.21607
3 2CKM AA7 2.57827
4 4ZAC 4LU 3.18091
5 3WD1 ST7 3.18091
6 3U1T MLI 3.23625
7 5IKH 6BW 3.27273
8 3K00 MTT 4.15648
9 1G94 DAF GLC DAF GLC GLC 4.24107
10 4UOZ GLA 4.42177
11 2GSD NAD 4.47761
12 3KLL MAL 5.10204
13 4TVD BGC 5.27211
14 5CPS GLC GLC GLC GLC GLC GLC GLC GLC 5.31915
15 5CPS GLC GLC GLC GLC GLC GLC GLC GLC GLC 5.31915
16 4U31 MVP 5.61225
17 5JBE GLC GLC GLC GLC GLC 6.12245
18 1G8K MGD 7.5188
19 4W93 3L9 7.66129
20 1PIG AGL GLC HMC AGL GLC BGC 7.8629
21 1JG9 GLC 8.33333
22 2GDV BGC 9.3254
23 3CZG GLC 9.35374
24 6BS6 GLC GLC GLC GLC GLC GLC GLC 9.52381
25 6BS6 GLC GLC GLC GLC 9.52381
26 3UER BTU 9.52381
27 3UER TUR 9.52381
28 2FHF GLC GLC GLC GLC 9.52381
29 5CGM MAL 10.034
30 1GJW MAL 10.8844
31 3KIV ACA 11.3924
32 1UA7 ACI GLD GLC ACI G6D BGC 15.4028
33 2GJP BGC GLC DAF GLC GLC GLC DAF 18.3505
34 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 20.9184
35 1LTI GAL 22.9167
36 5GQX GLC GLC GLC GLC GLC GLC GLC 26.0204
37 1JDC GLC GLC GLC GLC 27.2727
38 2PWG CTS 27.8777
39 3AXI GLC 28.2313
40 3GBE NOJ 28.4946
41 5WCZ NOJ 28.4983
42 4HPH SUC 29.1592
43 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 29.1925
44 5DO8 BGC 30.4505
45 5BRP PNG 30.8099
46 2ZID GLC GLC GLC 30.9392
47 3BMW GLC GLC G6D ACI GLC GLC GLC 31.9728
48 2D3N GLC GLC GLC GLC GLC GLC 32.3711
49 2D3N GLC GLC GLC GLC 32.3711
50 2D3N GLC 32.3711
51 2CXG GLC G6D ACI GLC 32.483
52 8CGT TM6 32.6531
53 3EDF ACX 33.5034
54 3EDF CE6 33.5034
55 1QHO ABD 35.7143
56 1UKQ GLC ACI G6D GLC 36.2245
57 3VM7 GLC 39.0244
58 1LWJ ACG 39.4558
59 5ZCE MTT 39.4595
60 3WY2 BGC 39.5911
61 5A2B MAL 45.4728
Pocket No.: 2; Query (leader) PDB : 1J0I; Ligand: GLC GLC GLC; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 1j0i.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3N29 NSD 2.39234
2 5ZM4 AKG 5.88235
3 5YJF 8WO 11.9718
4 5YJF SAH 11.9718
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