Receptor
PDB id Resolution Class Description Source Keywords
3RX7 2.02 Å EC: 3.2.1.4 STRUCTURE OF AACEL9A IN COMPLEX WITH CELLOTETRAOSE-LIKE ISOF ALICYCLOBACILLUS ACIDOCALDARIUS SUBSP.ACIDOCALDARIUS GH9 FAMILY ENDOGLUCANASE HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: FORTUITIOUS BINDING OF INHIBITORS-DERIVED ISOFAGOMI INVERTING GH9 BETA-GLYCOSIDASES ORG.BIOMOL.CHEM. V. 9 5945 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9MR A:605;
Valid;
none;
submit data
309.313 C12 H23 N O8 C1[C@...
CA A:538;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
G3I A:604;
Valid;
none;
submit data
633.594 C24 H43 N O18 C1[C@...
ZN A:539;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RX5 1.99 Å EC: 3.2.1.4 STRUCTURE OF AACEL9A IN COMPLEX WITH CELLOTRIOSE-LIKE ISOFAG ALICYCLOBACILLUS ACIDOCALDARIUS SUBSP.ACIDOCALDARIUS GH9 FAMILY FOLD ENDOGLUCANASE HYDROLASE-HYDROLASE INHIBITO
Ref.: A FORTUITOUS BINDING OF INHIBITORS-DERIVED ISOFAGOM INVERTING GH9 BETA-GLYCOSIDASE ORG.BIOMOL.CHEM. V. 9 5945 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 3RX7 - G3I C24 H43 N O18 C1[C@@H]([....
2 3RX5 - CBI C12 H22 O11 C([C@@H]1[....
3 3H3K - GLC BGC BGC BGC n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 families.
1 3RX7 - G3I C24 H43 N O18 C1[C@@H]([....
2 3RX5 - CBI C12 H22 O11 C([C@@H]1[....
3 3H3K - GLC BGC BGC BGC 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 29 families.
1 3RX7 - G3I C24 H43 N O18 C1[C@@H]([....
2 3RX5 - CBI C12 H22 O11 C([C@@H]1[....
3 3H3K - GLC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 9MR; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 9MR 1 1
2 G2I 0.836364 0.976744
3 G3I 0.836364 0.976744
4 IFM BMA 0.559322 0.954545
5 BMA IFM 0.559322 0.954545
6 ISX 0.559322 0.97619
7 IFM BGC 0.559322 0.954545
8 BGC OXZ 0.533333 0.854167
9 TRE 0.510204 0.744186
10 BQZ 0.509434 0.714286
11 MAN MNM 0.5 0.78
12 5QP 0.491803 0.744186
13 BMA BMA 0.483333 0.767442
14 DOM 0.483333 0.790698
15 BGC BGC 0.483333 0.767442
16 LB2 0.482759 0.744186
17 MAN GLC 0.482759 0.744186
18 M3M 0.482759 0.744186
19 NGR 0.482759 0.744186
20 NOY BGC 0.47619 0.78
21 RZM 0.466667 0.847826
22 GLA MBG 0.465517 0.711111
23 2M4 0.465517 0.744186
24 LAT GLA 0.465517 0.744186
25 OXZ BGC BGC 0.463768 0.836735
26 GDQ GLC 0.461538 0.78
27 CBK 0.457627 0.744186
28 LAT 0.457627 0.744186
29 GLA GLA 0.457627 0.744186
30 GAL BGC 0.457627 0.744186
31 BGC GAL 0.457627 0.744186
32 CBI 0.457627 0.744186
33 B2G 0.457627 0.744186
34 GLA GAL 0.457627 0.744186
35 N9S 0.457627 0.744186
36 BMA GAL 0.457627 0.744186
37 LBT 0.457627 0.744186
38 MAL 0.457627 0.744186
39 BGC BMA 0.457627 0.744186
40 GLC GAL 0.457627 0.744186
41 MAB 0.457627 0.744186
42 GLC DMJ 0.453125 0.851064
43 GLC IFM 0.453125 0.931818
44 NOJ GLC 0.453125 0.851064
45 MAN IFM 0.453125 0.931818
46 GAL FUC 0.451613 0.704545
47 CGC 0.446154 0.704545
48 ABL 0.446154 0.78
49 GLC 7LQ 0.446154 0.704545
50 BGC BGC BGC GLC BGC BGC 0.444444 0.744186
51 GLC BGC BGC BGC BGC BGC BGC 0.444444 0.744186
52 M13 0.442623 0.711111
53 GAL MBG 0.442623 0.711111
54 DR5 0.442623 0.711111
55 MMA MAN 0.442623 0.711111
56 MDM 0.442623 0.711111
57 MAN 7D1 0.435484 0.75
58 FMO 0.430769 0.666667
59 CTT 0.428571 0.744186
60 GLC GLC BGC 0.428571 0.744186
61 BMA BMA BMA BMA BMA BMA 0.428571 0.744186
62 BGC GLC GLC GLC 0.428571 0.744186
63 MAN BMA BMA BMA BMA BMA 0.428571 0.744186
64 BGC BGC BGC BGC BGC BGC 0.428571 0.744186
65 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.744186
66 CT3 0.428571 0.744186
67 CEY 0.428571 0.744186
68 BMA MAN BMA 0.428571 0.744186
69 GLA GAL GLC 0.428571 0.744186
70 B4G 0.428571 0.744186
71 GLC BGC BGC 0.428571 0.744186
72 GLA GAL BGC 0.428571 0.744186
73 MTT 0.428571 0.744186
74 MT7 0.428571 0.744186
75 BGC BGC BGC BGC BGC 0.428571 0.744186
76 CE6 0.428571 0.744186
77 BGC GLC GLC 0.428571 0.744186
78 CTR 0.428571 0.744186
79 GLC BGC BGC BGC BGC BGC 0.428571 0.744186
80 GLC GAL GAL 0.428571 0.744186
81 CEX 0.428571 0.744186
82 GLC GLC GLC GLC GLC 0.428571 0.744186
83 DXI 0.428571 0.744186
84 GLC BGC GLC 0.428571 0.744186
85 BGC BGC BGC BGC 0.428571 0.744186
86 BGC GLC GLC GLC GLC GLC GLC 0.428571 0.744186
87 GAL GAL GAL 0.428571 0.744186
88 CE8 0.428571 0.744186
89 BGC GLC GLC GLC GLC 0.428571 0.744186
90 BMA BMA BMA 0.428571 0.744186
91 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.744186
92 CE5 0.428571 0.744186
93 BGC BGC GLC 0.428571 0.744186
94 U63 0.428571 0.680851
95 MAN BMA BMA 0.428571 0.744186
96 BGC BGC BGC GLC 0.428571 0.744186
97 MLR 0.428571 0.744186
98 BGC BGC BGC 0.428571 0.744186
99 MAN BMA BMA BMA BMA 0.428571 0.744186
100 GLC BGC BGC BGC 0.428571 0.744186
101 BMA BMA BMA BMA BMA 0.428571 0.744186
102 MAN MAN BMA BMA BMA BMA 0.428571 0.744186
103 GLC BGC BGC BGC BGC 0.428571 0.744186
104 MVP 0.424242 0.641509
105 FRU GAL 0.421875 0.717391
106 GLA EGA 0.421875 0.711111
107 BMA FRU 0.421875 0.717391
108 MAN G63 0.41791 0.8
109 BMA BMA MAN 0.415385 0.744186
110 MAN MAN BMA 0.415385 0.744186
111 MAL EDO 0.415385 0.75
112 A2G GAL 0.411765 0.74
113 BMA MAN MAN MAN 0.411765 0.744186
114 GAL NGA 0.411765 0.74
115 GAL A2G 0.411765 0.74
116 MAN BMA MAN 0.405797 0.744186
117 KHO 0.403226 0.711111
118 MAN DGO 0.4 0.727273
Ligand no: 2; Ligand: G3I; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 G3I 1 1
2 G2I 1 1
3 9MR 0.836364 0.976744
4 LAT GLA 0.62069 0.767442
5 OXZ BGC BGC 0.594203 0.857143
6 GAL GAL GAL 0.571429 0.767442
7 BGC BGC GLC 0.571429 0.767442
8 BGC BGC BGC 0.571429 0.767442
9 BGC BGC BGC BGC 0.571429 0.767442
10 GLC BGC GLC 0.571429 0.767442
11 DXI 0.571429 0.767442
12 BGC BGC BGC GLC 0.571429 0.767442
13 MAN BMA BMA BMA BMA 0.571429 0.767442
14 BMA BMA BMA BMA BMA 0.571429 0.767442
15 BGC GLC GLC GLC GLC 0.571429 0.767442
16 CE8 0.571429 0.767442
17 CEY 0.571429 0.767442
18 B4G 0.571429 0.767442
19 GLA GAL GLC 0.571429 0.767442
20 CT3 0.571429 0.767442
21 BGC GLC GLC GLC 0.571429 0.767442
22 GLC GLC BGC 0.571429 0.767442
23 CTT 0.571429 0.767442
24 BGC BGC BGC BGC BGC BGC 0.571429 0.767442
25 MAN BMA BMA BMA BMA BMA 0.571429 0.767442
26 BMA BMA BMA BMA BMA BMA 0.571429 0.767442
27 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.767442
28 GLC BGC BGC BGC 0.571429 0.767442
29 MLR 0.571429 0.767442
30 MT7 0.571429 0.767442
31 BGC GLC GLC GLC GLC GLC GLC 0.571429 0.767442
32 BMA MAN BMA 0.571429 0.767442
33 CE6 0.571429 0.767442
34 CTR 0.571429 0.767442
35 BMA BMA BMA 0.571429 0.767442
36 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.571429 0.767442
37 GLA GAL BGC 0.571429 0.767442
38 MTT 0.571429 0.767442
39 BGC BGC BGC BGC BGC 0.571429 0.767442
40 BGC GLC GLC 0.571429 0.767442
41 GLC BGC BGC BGC BGC BGC 0.571429 0.767442
42 GLC GAL GAL 0.571429 0.767442
43 GLC BGC BGC BGC BGC 0.571429 0.767442
44 CEX 0.571429 0.767442
45 GLC GLC GLC GLC GLC 0.571429 0.767442
46 MAN MAN BMA BMA BMA BMA 0.571429 0.767442
47 GLC BGC BGC 0.571429 0.767442
48 CE5 0.571429 0.767442
49 MAN BMA BMA 0.571429 0.767442
50 DR5 0.539683 0.733333
51 MMA MAN 0.539683 0.733333
52 ISX 0.530303 0.953488
53 GLA GAL BGC 5VQ 0.521739 0.702128
54 GLA GAL GLC NBU 0.521127 0.673469
55 G2F BGC BGC BGC BGC BGC 0.521127 0.6875
56 GLA EGA 0.515152 0.733333
57 GAL BGC 0.507937 0.767442
58 MAB 0.507937 0.767442
59 BGC BMA 0.507937 0.767442
60 MAL 0.507937 0.767442
61 B2G 0.507937 0.767442
62 GLC GAL 0.507937 0.767442
63 GLA GLA 0.507937 0.767442
64 CBK 0.507937 0.767442
65 BGC GAL 0.507937 0.767442
66 GLA GAL 0.507937 0.767442
67 LAT 0.507937 0.767442
68 N9S 0.507937 0.767442
69 BMA GAL 0.507937 0.767442
70 LBT 0.507937 0.767442
71 CBI 0.507937 0.767442
72 MAL EDO 0.507463 0.772727
73 GLC GLC XYP 0.506849 0.767442
74 LAG 0.506667 0.689655
75 BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.767442
76 GLC GLC XYS 0.493333 0.75
77 BGC BGC BGC FRU 0.493151 0.76087
78 IFM BGC 0.485294 0.933333
79 BMA IFM 0.485294 0.933333
80 IFM BMA 0.485294 0.933333
81 MVP 0.471429 0.660377
82 GLO GLC GLC GLC 0.467532 0.790698
83 BMA BMA GLA BMA BMA 0.467532 0.767442
84 SOR GLC GLC GLC 0.467532 0.790698
85 BGC OXZ 0.463768 0.836735
86 BGC BGC 0.462687 0.75
87 BMA BMA 0.462687 0.75
88 BQZ 0.459016 0.697674
89 GLC GLC GLC BGC 0.454545 0.767442
90 5QP 0.449275 0.727273
91 LMT 0.447368 0.666667
92 LMU 0.447368 0.666667
93 DMU 0.447368 0.666667
94 UMQ 0.447368 0.666667
95 BGC BGC BGC XYS BGC BGC 0.447059 0.813953
96 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.447059 0.813953
97 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.447059 0.813953
98 GLA GAL GAL 0.444444 0.767442
99 SOR GLC GLC 0.441558 0.790698
100 DOM 0.441176 0.813953
101 NGR 0.439394 0.767442
102 MAN GLC 0.439394 0.767442
103 LB2 0.439394 0.767442
104 M3M 0.439394 0.767442
105 BGC BGC SGC MGL 0.439024 0.6875
106 MGL SGC BGC BGC 0.439024 0.6875
107 MGL SGC GLC GLC 0.439024 0.6875
108 MAN MNM 0.43662 0.8
109 U63 0.434783 0.702128
110 TRE 0.431034 0.767442
111 6UZ 0.43038 0.708333
112 GTM BGC BGC 0.425 0.6875
113 2M4 0.424242 0.767442
114 GLA MBG 0.424242 0.733333
115 CM5 0.421687 0.73913
116 BMA BMA BMA BMA 0.421053 0.727273
117 NGA GAL BGC 0.419753 0.76
118 GLC GLC G6D ACI GLC GLC GLC 0.419355 0.795918
119 NOY BGC 0.416667 0.8
120 MA4 0.416667 0.73913
121 BGC BGC XYS BGC 0.416667 0.813953
122 GAL FUC 0.414286 0.727273
123 BGC BGC BGC XYS GAL 0.413793 0.813953
124 GAL BGC NAG GAL 0.411765 0.76
125 ABL 0.410959 0.8
126 GLO GLC GLC 0.409639 0.772727
127 ABD 0.409091 0.77551
128 BGC BGC BGC GLC BGC BGC 0.408451 0.767442
129 GLC BGC BGC BGC BGC BGC BGC 0.408451 0.767442
130 10M 0.407407 0.62963
131 RZM 0.405797 0.829787
132 GDQ GLC 0.405405 0.764706
133 TXT 0.404494 0.829787
134 4MU BGC BGC BGC BGC 0.404494 0.622642
135 GAC 0.404494 0.829787
136 GAL NGA GLA BGC GAL 0.404494 0.76
137 BMA MAN MAN MAN 0.4 0.767442
138 8VZ 0.4 0.703704
139 NLC 0.4 0.76
140 NDG GAL 0.4 0.76
141 GAL NDG 0.4 0.76
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RX5; Ligand: G2I; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3rx5.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3RX5; Ligand: CBI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3rx5.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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