Receptor
PDB id Resolution Class Description Source Keywords
1JDC 1.9 Å EC: 3.2.1.60 MUTANT (E219Q) MALTOTETRAOSE-FORMING EXO-AMYLASE COCRYSTALLIZED WITH MALTOTETRAOSE (CRYSTAL TYPE 1) PSEUDOMONAS STUTZERI HYDROLASE MALTOTETRAOSE-FORMING EXO AMYLASE
Ref.: CRYSTAL STRUCTURES OF A MUTANT MALTOTETRAOSE-FORMING EXO-AMYLASE COCRYSTALLIZED WITH MALTOPENTAOSE. J.MOL.BIOL. V. 271 619 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:451;
A:452;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
GLC GLC GLC GLC A:460;
Valid;
none;
submit data
666.579 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JDC 1.9 Å EC: 3.2.1.60 MUTANT (E219Q) MALTOTETRAOSE-FORMING EXO-AMYLASE COCRYSTALLIZED WITH MALTOTETRAOSE (CRYSTAL TYPE 1) PSEUDOMONAS STUTZERI HYDROLASE MALTOTETRAOSE-FORMING EXO AMYLASE
Ref.: CRYSTAL STRUCTURES OF A MUTANT MALTOTETRAOSE-FORMING EXO-AMYLASE COCRYSTALLIZED WITH MALTOPENTAOSE. J.MOL.BIOL. V. 271 619 1997
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QI4 - MTT C24 H42 O21 C([C@@H]1[....
2 1JDC - GLC GLC GLC GLC n/a n/a
3 1QPK - MTT C24 H42 O21 C([C@@H]1[....
4 1QI3 - MTT C24 H42 O21 C([C@@H]1[....
5 1JDD - GLC GLC GLC GLC n/a n/a
6 1QI5 - MTT C24 H42 O21 C([C@@H]1[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QI4 - MTT C24 H42 O21 C([C@@H]1[....
2 1JDC - GLC GLC GLC GLC n/a n/a
3 1QPK - MTT C24 H42 O21 C([C@@H]1[....
4 1QI3 - MTT C24 H42 O21 C([C@@H]1[....
5 1JDD - GLC GLC GLC GLC n/a n/a
6 1QI5 - MTT C24 H42 O21 C([C@@H]1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QI4 - MTT C24 H42 O21 C([C@@H]1[....
2 1JDC - GLC GLC GLC GLC n/a n/a
3 1QPK - MTT C24 H42 O21 C([C@@H]1[....
4 1QI3 - MTT C24 H42 O21 C([C@@H]1[....
5 1JDD - GLC GLC GLC GLC n/a n/a
6 1QI5 - MTT C24 H42 O21 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC GLC GLC GLC; Similar ligands found: 190
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC 1 1
2 M5S 0.833333 1
3 MAN BMA MAN MAN MAN 0.833333 1
4 MAN MAN BMA MAN 0.730159 1
5 MAN MAN MAN MAN 0.730159 1
6 MAN MAN MAN 0.684211 1
7 GLC GLC GLC GLC GLC BGC 0.684211 1
8 GLC GLC GLC 0.684211 1
9 GLC GLC GLC GLC BGC 0.684211 1
10 GAL GAL 0.678571 1
11 GLA BGC 0.678571 1
12 BMA GLA 0.678571 1
13 GLA GLC 0.678571 1
14 MAN BMA 0.678571 1
15 LAK 0.678571 1
16 BGC GLA 0.678571 1
17 GLA BMA 0.678571 1
18 MLB 0.678571 1
19 GLC GLC GLC BGC 0.666667 1
20 M3M 0.631579 1
21 MAN GLC 0.631579 1
22 LB2 0.631579 1
23 MAN MMA MAN 0.630769 0.942857
24 GAL GAL SO4 0.615385 0.702128
25 GLC GLC GLC GLC GLC GLC 0.61194 1
26 MAN MAN MAN BMA MAN 0.589041 1
27 BGC BGC BGC BGC BGC 0.580645 1
28 BGC BGC BGC GLC BGC BGC 0.580645 1
29 BGC BGC BGC ASO BGC BGC ASO 0.580645 1
30 GLC BGC BGC BGC BGC BGC BGC 0.580645 1
31 GLC BGC BGC BGC 0.580645 1
32 BGC BGC BGC 0.580645 1
33 AHR AHR AHR 0.559322 0.857143
34 FUB AHR AHR 0.559322 0.857143
35 MAN MMA 0.557377 0.942857
36 BGC BGC GLC 0.553846 1
37 WZ3 0.547945 0.916667
38 P3M 0.542857 0.767442
39 BMA BMA GLA BMA BMA 0.541667 1
40 FUB AHR 0.534483 0.857143
41 AHR AHR 0.534483 0.857143
42 NAG BMA MAN MAN MAN MAN 0.53012 0.733333
43 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.529412 0.6875
44 1GN ACY GAL ACY 1GN BGC GAL BGC 0.529412 0.6875
45 BMA MAN MAN 0.522388 1
46 MAN H1M MAN 0.513514 0.868421
47 MAN MAN MAN BMA MAN MAN MAN 0.5 0.942857
48 MAN MAN NAG MAN NAG 0.494382 0.6875
49 NAG NAG BMA MAN MAN 0.494382 0.6875
50 NAG MAN GAL MAN MAN NAG GAL 0.494382 0.6875
51 MAN MAN MAN MAN MAN MAN MAN MAN 0.494253 0.846154
52 BMA NGT MAN MAN 0.488372 0.66
53 CGC 0.485294 0.941176
54 BGC BGC XYS BGC 0.481013 0.942857
55 NAG BMA MAN MAN MAN MAN MAN 0.47561 0.868421
56 GLC BGC BGC BGC XYS BGC XYS XYS 0.470588 0.916667
57 GLC BGC BGC XYS BGC XYS XYS 0.463415 0.942857
58 BGC BGC BGC XYS BGC XYS XYS 0.463415 0.942857
59 BGC BGC XYS BGC XYS BGC XYS 0.463415 0.942857
60 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.462366 0.733333
61 GLA GAL GAL 0.457143 1
62 GLA GAL BGC 0.457143 1
63 NAG MAN MAN MAN NAG 0.453488 0.6875
64 RAF 0.453333 0.891892
65 FRU GLC GLA 0.453333 0.891892
66 B2G 0.453125 1
67 BGC BMA 0.453125 1
68 GLA GAL 0.453125 1
69 MAL MAL 0.453125 0.970588
70 GAL BGC 0.453125 1
71 GAL GLC 0.453125 1
72 GLC GAL 0.453125 1
73 BMA BMA 0.453125 1
74 BMA GAL 0.453125 1
75 GLC BGC 0.453125 1
76 N9S 0.453125 1
77 MAB 0.453125 1
78 CBI 0.453125 1
79 LAT 0.453125 1
80 GLA GLA 0.453125 1
81 BGC GLC 0.453125 1
82 CBK 0.453125 1
83 BGC GAL 0.453125 1
84 MAL 0.453125 1
85 LBT 0.453125 1
86 BGC BGC BGC BGC BGC BGC BGC BGC 0.452055 1
87 BGC BGC BGC BGC 0.452055 1
88 GLC GLC GLC GLC GLC GLC GLC GLC 0.447761 1
89 GLC BGC BGC 0.447761 1
90 BGC GLC GLC GLC GLC 0.447761 1
91 BMA MAN BMA 0.447761 1
92 MT7 0.447761 1
93 CEY 0.447761 1
94 GLC BGC BGC BGC BGC 0.447761 1
95 CT3 0.447761 1
96 GLC GAL GAL 0.447761 1
97 MAN BMA BMA BMA BMA 0.447761 1
98 BMA BMA BMA 0.447761 1
99 BMA BMA BMA BMA BMA 0.447761 1
100 CEX 0.447761 1
101 GLC GLC GLC GLC GLC 0.447761 1
102 B4G 0.447761 1
103 GLC BGC BGC BGC BGC BGC 0.447761 1
104 DXI 0.447761 1
105 CTR 0.447761 1
106 MLR 0.447761 1
107 GLC GLC GLC GLC GLC GLC GLC 0.447761 1
108 MAN MAN BMA BMA BMA BMA 0.447761 1
109 GLC GLC BGC 0.447761 1
110 CTT 0.447761 1
111 BGC GLC GLC 0.447761 1
112 BGC GLC GLC GLC 0.447761 1
113 GAL GAL GAL 0.447761 1
114 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.447761 1
115 MAN BMA BMA 0.447761 1
116 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.447761 1
117 GLA GAL GLC 0.447761 1
118 BGC BGC BGC BGC BGC BGC 0.447761 1
119 CE6 0.447761 1
120 CE5 0.447761 1
121 CE8 0.447761 1
122 BGC BGC BGC GLC 0.447761 1
123 BMA BMA MAN 0.447761 0.970588
124 BGC GLC GLC GLC GLC GLC GLC 0.447761 1
125 GLC GLC BGC GLC GLC GLC GLC 0.447761 1
126 MTT 0.447761 1
127 GLC BGC GLC 0.447761 1
128 BMA BMA BMA BMA BMA BMA 0.447761 1
129 GLC GLC XYS XYS 0.447368 0.914286
130 BMA BMA BMA BMA BMA BMA MAN 0.442857 0.970588
131 MAN BMA BMA BMA BMA BMA 0.442857 0.970588
132 GLA EGA 0.441176 0.942857
133 M13 0.439394 0.942857
134 T6P 0.439394 0.767442
135 GAL MBG 0.439394 0.942857
136 MDM 0.439394 0.942857
137 GAL BGC NAG GAL 0.439024 0.733333
138 BGC BGC 0.4375 1
139 2M4 0.4375 1
140 MAN MAN 0.4375 1
141 6PZ ACY ACY BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.435897 0.611111
142 ACY ACY 6PZ BGC GAL 1GN ACY 1GN GAL GAL ACY BGC 0.435897 0.611111
143 M5G 0.435644 0.6875
144 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.434783 0.942857
145 GLC BGC BGC XYS BGC XYS XYS GAL 0.434783 0.942857
146 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.434783 0.942857
147 GAL BGC BGC BGC XYS XYS 0.434783 0.942857
148 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.434783 0.942857
149 WZ5 0.434783 0.702128
150 GLC GLC BGC XYS BGC XYS 0.433735 0.942857
151 6PZ BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.432203 0.611111
152 NGB 0.43038 0.622642
153 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.423529 0.942857
154 BGC BGC BGC XYS BGC BGC 0.423529 0.942857
155 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.423529 0.942857
156 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.422222 0.916667
157 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.422222 0.916667
158 BGC BGC XYS BGC XYS GAL 0.422222 0.916667
159 TRE 0.421053 1
160 GAL BGC BGC XYS 0.419753 0.942857
161 SUC GLA 0.419753 0.891892
162 LAT GLA 0.415385 1
163 MAL EDO 0.414286 0.942857
164 FUC BGC GAL 0.413333 0.970588
165 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.413043 0.825
166 NAG GAL GAL NAG GAL 0.411765 0.6875
167 BMA MAN 0.411765 0.914286
168 MAN MAN MAN GLC 0.407895 1
169 AXR BXY BXY BXX 0.407407 0.789474
170 BGC BGC BGC XYS GAL 0.406977 0.942857
171 RGG 0.40625 0.882353
172 GAL FUC 0.405797 0.941176
173 U63 0.405797 0.891892
174 NAG NAG BMA MAN MAN MAN MAN 0.40566 0.634615
175 4CQ 0.405405 0.970588
176 WZ2 0.405063 0.868421
177 NAG MAN BMA 0.404762 0.733333
178 NAG MAN MAN 0.404762 0.733333
179 KDO MAN MAN MAN MAN MAN 0.403846 0.868421
180 NOJ BGC 0.402778 0.727273
181 DMJ MAN 0.402778 0.727273
182 GLA GAL FUC 0.4 0.970588
183 NAG GAL 0.4 0.733333
184 GLA GLA FUC 0.4 0.970588
185 FUC GAL GLA 0.4 0.970588
186 FUC GLA GLA 0.4 0.970588
187 GAL GAL FUC 0.4 0.970588
188 NGA GAL 0.4 0.733333
189 GAL NAG 0.4 0.733333
190 NOY BGC 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JDC; Ligand: GLC GLC GLC GLC; Similar sites found: 63
This union binding pocket(no: 1) in the query (biounit: 1jdc.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2IMG MLT 0.01418 0.42573 None
2 2CJZ PTR 0.02719 0.40915 1.63934
3 3CZG GLC 0.0009308 0.47745 2.0979
4 1GJW MAL 0.001612 0.45412 2.5641
5 3RGQ 5P5 0.01321 0.42159 2.5641
6 3AXI GLC 0.00003415 0.50991 3.0303
7 2ZID GLC GLC GLC 0.000003238 0.56225 3.7296
8 1PIG AGL GLC HMC AGL GLC BGC 0.0000166 0.42396 3.7296
9 2GDV BGC 0.0001433 0.48227 4.16667
10 5BRP PNG 0.004287 0.44457 4.1958
11 3V0H I3P 0.02377 0.40503 4.42478
12 3UER BTU 0.00005379 0.51929 4.4289
13 3AJ4 SEP 0.01665 0.42318 4.46429
14 3WY2 BGC 0.000008286 0.531 4.662
15 3F81 STT 0.0032 0.44627 4.91803
16 5A7V MAN 0.02074 0.41093 5.15464
17 3K8L CEY 0.0001308 0.45387 5.36131
18 3K8L MT7 0.0002018 0.41545 5.36131
19 3KLL MAL 0.00005043 0.41401 5.36131
20 2AOT 2PM 0.01541 0.41037 5.47945
21 5CGM MAL 0.002539 0.43971 6.06061
22 1D1Q 4NP 0.01072 0.42559 6.21118
23 4FUS CBI 0.02294 0.4075 6.52681
24 4TVD BGC 0.000003308 0.6121 6.75991
25 2FHF GLC GLC GLC GLC 0.00002767 0.46759 6.75991
26 1O9W NAG 0.01595 0.4183 6.77966
27 3KO0 TFP 0.04889 0.40105 6.93069
28 3LN9 FLC 0.006329 0.44075 7.19424
29 5DO8 BGC 0.00001938 0.56368 7.22611
30 2OG2 MLI 0.007978 0.41725 7.92541
31 4JX1 CAH 0.02991 0.40617 7.9646
32 4M56 GLO 0.00443 0.44548 8.39161
33 1UH4 GLC GLC GLC 0.0000007216 0.52336 8.62471
34 3EDF ACX 0.000005593 0.53234 8.85781
35 3EDF CE6 0.00001061 0.51494 8.85781
36 1ESW ACR 0.008268 0.41528 8.85781
37 5JBE GLC GLC GLC GLC GLC 0.000007847 0.43394 9.55711
38 1L1Y BGC BGC 0.02493 0.404 11.1888
39 1VB9 GLC GLC GLC GLC GLC GLC 0.000004478 0.54261 12.1212
40 2PWG CTS 0.0000238 0.5111 12.1212
41 4HPH SUC 0.000003046 0.5708 13.7529
42 2D3N GLC 0.000001081 0.4576 13.986
43 2D3N GLC GLC GLC GLC GLC GLC 0.000001113 0.44637 13.986
44 2D3N GLC GLC GLC GLC 0.000001527 0.43232 13.986
45 3GBE NOJ 0.00001266 0.57936 14.2191
46 4WOH 4NP 0.0004966 0.49613 15.6627
47 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.0000003126 0.47717 17.4825
48 4W93 3L9 0.000009191 0.4474 20.2797
49 1G94 DAF GLC DAF GLC GLC 0.000009585 0.49874 23.5431
50 4E2O ACI G6D GLC ACI G6D BGC 0.000001491 0.57027 27.0396
51 1J0I GLC GLC GLC 0.000001799 0.59792 27.2727
52 1LWJ ACG 0.00003108 0.50066 27.5058
53 2GVY GLC GLC 0.00000007146 0.68846 28.6713
54 5A2B MAL 0.0000004085 0.63911 29.8368
55 1UKQ GLC ACI G6D GLC 0.0000481 0.46642 29.8368
56 8CGT TM6 0.000023 0.49288 30.0699
57 2CXG GLC G6D ACI GLC 0.0000088 0.43875 31.0023
58 2CXG GLC GLC 0.01844 0.41364 31.0023
59 1QHO ABD 0.0000009504 0.50197 31.2354
60 3BMW GLC GLC G6D ACI GLC GLC GLC 0.000003728 0.53387 31.7016
61 1UA7 ACI GLD GLC ACI G6D BGC 0.000005169 0.50129 36.7299
62 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.0000004187 0.59863 36.8298
63 3VM7 GLC 0.0004108 0.51523 37.9953
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