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 39 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 37 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 27 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: 124
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 BGC 0.559322 0.953488
5 IFM BMA 0.559322 0.953488
6 ISX 0.559322 0.97619
7 BMA IFM 0.559322 0.953488
8 BGC OXZ 0.533333 0.854167
9 NOY BGC 0.516667 0.791667
10 TRE 0.510204 0.744186
11 MAN MNM 0.508197 0.791667
12 GLC DMJ 0.5 0.847826
13 5QP 0.491803 0.744186
14 DOM 0.483333 0.790698
15 BMA MAN 0.483333 0.767442
16 LB2 0.482759 0.744186
17 M3M 0.482759 0.744186
18 MAN GLC 0.482759 0.744186
19 NOJ GLC 0.47619 0.847826
20 RZM 0.466667 0.847826
21 MAN MAN 0.465517 0.744186
22 GLA MBG 0.465517 0.711111
23 2M4 0.465517 0.744186
24 LAT GLA 0.465517 0.744186
25 BGC BGC 0.465517 0.744186
26 OXZ BGC BGC 0.463768 0.836735
27 GLA GLA 0.457627 0.744186
28 BMA BMA 0.457627 0.744186
29 GLC BGC 0.457627 0.744186
30 CBK 0.457627 0.744186
31 B2G 0.457627 0.744186
32 CBI 0.457627 0.744186
33 BGC GAL 0.457627 0.744186
34 GAL BGC 0.457627 0.744186
35 GLA GAL 0.457627 0.744186
36 MAB 0.457627 0.744186
37 GAL GLC 0.457627 0.744186
38 BGC GLC 0.457627 0.744186
39 MAL MAL 0.457627 0.727273
40 BMA GAL 0.457627 0.744186
41 GLC GAL 0.457627 0.744186
42 N9S 0.457627 0.744186
43 BGC BMA 0.457627 0.744186
44 LBT 0.457627 0.744186
45 LAT 0.457627 0.744186
46 MAL 0.457627 0.744186
47 GAL FUC 0.451613 0.704545
48 GLC 7LQ 0.446154 0.704545
49 CGC 0.446154 0.704545
50 ABL 0.446154 0.78
51 GLC BGC BGC BGC 0.444444 0.744186
52 GLC BGC BGC BGC BGC BGC BGC 0.444444 0.744186
53 BGC BGC BGC GLC BGC BGC 0.444444 0.744186
54 BGC BGC BGC ASO BGC BGC ASO 0.444444 0.744186
55 BGC BGC BGC 0.444444 0.744186
56 BGC BGC BGC BGC BGC 0.444444 0.744186
57 MMA MAN 0.442623 0.711111
58 GAL MBG 0.442623 0.711111
59 MDM 0.442623 0.711111
60 DR5 0.442623 0.711111
61 M13 0.442623 0.711111
62 MAN 7D1 0.435484 0.75
63 FMO 0.430769 0.666667
64 MAN IFM 0.430769 0.930233
65 GLC IFM 0.430769 0.930233
66 DXI 0.428571 0.744186
67 BGC GLC GLC GLC GLC 0.428571 0.744186
68 BGC GLC GLC 0.428571 0.744186
69 BMA BMA BMA 0.428571 0.744186
70 GLA GAL GLC 0.428571 0.744186
71 BGC BGC BGC BGC BGC BGC 0.428571 0.744186
72 MAN BMA BMA BMA BMA 0.428571 0.744186
73 GLC GAL GAL 0.428571 0.744186
74 CTT 0.428571 0.744186
75 CTR 0.428571 0.744186
76 GLC BGC BGC BGC BGC BGC 0.428571 0.744186
77 BGC BGC BGC GLC 0.428571 0.744186
78 CE6 0.428571 0.744186
79 MAN MAN BMA BMA BMA BMA 0.428571 0.744186
80 CE5 0.428571 0.744186
81 BGC GLC GLC GLC 0.428571 0.744186
82 GLC BGC BGC 0.428571 0.744186
83 B4G 0.428571 0.744186
84 GLC BGC GLC 0.428571 0.744186
85 CT3 0.428571 0.744186
86 GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.744186
87 GLC GLC BGC GLC GLC GLC GLC 0.428571 0.744186
88 MTT 0.428571 0.744186
89 GLC GLC BGC 0.428571 0.744186
90 MT7 0.428571 0.744186
91 GLC BGC BGC BGC BGC 0.428571 0.744186
92 BMA BMA BMA BMA BMA BMA 0.428571 0.744186
93 CEY 0.428571 0.744186
94 BMA BMA BMA BMA BMA 0.428571 0.744186
95 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.744186
96 GLC GLC GLC GLC GLC 0.428571 0.744186
97 U63 0.428571 0.680851
98 MLR 0.428571 0.744186
99 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.744186
100 CE8 0.428571 0.744186
101 GLC GLC GLC GLC GLC GLC GLC 0.428571 0.744186
102 CEX 0.428571 0.744186
103 GAL GAL GAL 0.428571 0.744186
104 MAN BMA BMA 0.428571 0.744186
105 BGC GLC GLC GLC GLC GLC GLC 0.428571 0.744186
106 BMA BMA MAN 0.428571 0.727273
107 BMA MAN BMA 0.428571 0.744186
108 MVP 0.424242 0.641509
109 BGC BGC GLC 0.424242 0.744186
110 GLA EGA 0.421875 0.711111
111 FRU GAL 0.421875 0.717391
112 BMA FRU 0.421875 0.717391
113 BMA MAN MAN 0.41791 0.744186
114 MAL EDO 0.415385 0.75
115 MAN MAN BMA 0.415385 0.744186
116 GAL NGA 0.411765 0.74
117 A2G GAL 0.411765 0.74
118 GAL A2G 0.411765 0.74
119 KHO 0.403226 0.711111
120 MAN BMA BMA BMA BMA BMA 0.402985 0.727273
121 BMA BMA BMA BMA BMA BMA MAN 0.402985 0.727273
122 GAL NOK 0.402778 0.727273
123 NOK GAL 0.402778 0.727273
124 MAN DGO 0.4 0.727273
Ligand no: 2; Ligand: G3I; Similar ligands found: 151
No: Ligand ECFP6 Tc MDL keys Tc
1 G2I 1 1
2 G3I 1 1
3 9MR 0.836364 0.976744
4 LAT GLA 0.62069 0.767442
5 OXZ BGC BGC 0.594203 0.857143
6 CE8 0.571429 0.767442
7 CEY 0.571429 0.767442
8 CE6 0.571429 0.767442
9 MAN BMA BMA 0.571429 0.767442
10 BGC BGC BGC BGC BGC BGC 0.571429 0.767442
11 GLC BGC BGC 0.571429 0.767442
12 CTT 0.571429 0.767442
13 GLA GAL GLC 0.571429 0.767442
14 BMA MAN BMA 0.571429 0.767442
15 BGC BGC BGC GLC 0.571429 0.767442
16 BGC GLC GLC 0.571429 0.767442
17 BGC GLC GLC GLC 0.571429 0.767442
18 CE5 0.571429 0.767442
19 MLR 0.571429 0.767442
20 GLC GLC GLC GLC GLC 0.571429 0.767442
21 BMA BMA BMA 0.571429 0.767442
22 CTR 0.571429 0.767442
23 GLC BGC GLC 0.571429 0.767442
24 GLC GLC BGC GLC GLC GLC GLC 0.571429 0.767442
25 CT3 0.571429 0.767442
26 BGC GLC GLC GLC GLC 0.571429 0.767442
27 BGC GLC GLC GLC GLC GLC GLC 0.571429 0.767442
28 BMA BMA BMA BMA BMA BMA 0.571429 0.767442
29 CEX 0.571429 0.767442
30 BMA BMA BMA BMA BMA 0.571429 0.767442
31 B4G 0.571429 0.767442
32 GLC GLC GLC GLC GLC GLC GLC 0.571429 0.767442
33 MTT 0.571429 0.767442
34 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.571429 0.767442
35 GLC GAL GAL 0.571429 0.767442
36 GLC GLC BGC 0.571429 0.767442
37 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.767442
38 GLC BGC BGC BGC BGC BGC 0.571429 0.767442
39 GLC GLC GLC GLC GLC GLC GLC GLC 0.571429 0.767442
40 MT7 0.571429 0.767442
41 GAL GAL GAL 0.571429 0.767442
42 DXI 0.571429 0.767442
43 GLC BGC BGC BGC BGC 0.571429 0.767442
44 MAN BMA BMA BMA BMA 0.571429 0.767442
45 MAN MAN BMA BMA BMA BMA 0.571429 0.767442
46 BGC BGC GLC 0.560606 0.767442
47 MMA MAN 0.539683 0.733333
48 DR5 0.539683 0.733333
49 BMA BMA BMA BMA BMA BMA MAN 0.537313 0.75
50 MAN BMA BMA BMA BMA BMA 0.537313 0.75
51 ISX 0.530303 0.953488
52 GLA GAL BGC 5VQ 0.521739 0.702128
53 G2F BGC BGC BGC BGC BGC 0.521127 0.6875
54 GLA GAL GLC NBU 0.521127 0.673469
55 GLA EGA 0.515152 0.733333
56 B2G 0.507937 0.767442
57 GAL GLC 0.507937 0.767442
58 LAT 0.507937 0.767442
59 GLA GLA 0.507937 0.767442
60 N9S 0.507937 0.767442
61 BGC BMA 0.507937 0.767442
62 GLC BGC 0.507937 0.767442
63 MAL MAL 0.507937 0.75
64 LBT 0.507937 0.767442
65 GLA GAL 0.507937 0.767442
66 CBI 0.507937 0.767442
67 BMA BMA 0.507937 0.767442
68 BGC GLC 0.507937 0.767442
69 GLC GAL 0.507937 0.767442
70 MAL 0.507937 0.767442
71 MAB 0.507937 0.767442
72 CBK 0.507937 0.767442
73 BGC GAL 0.507937 0.767442
74 GAL BGC 0.507937 0.767442
75 BMA GAL 0.507937 0.767442
76 MAL EDO 0.507463 0.772727
77 GLC GLC XYP 0.506849 0.767442
78 LAG 0.506667 0.689655
79 BGC BGC BGC BGC 0.5 0.767442
80 BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.767442
81 GLC GLC XYS 0.493333 0.75
82 GLC GLC GLC GLC GLC GLC 0.486486 0.767442
83 IFM BMA 0.485294 0.931818
84 IFM BGC 0.485294 0.931818
85 BMA IFM 0.485294 0.931818
86 MVP 0.471429 0.660377
87 BMA BMA GLA BMA BMA 0.467532 0.767442
88 SOR GLC GLC GLC 0.467532 0.790698
89 MAN MNM 0.463768 0.8125
90 BGC OXZ 0.463768 0.836735
91 BMA MAN 0.462687 0.75
92 GLC GLC GLC BGC 0.454545 0.767442
93 BGC BGC G2F SHG 0.451219 0.673469
94 NOY BGC 0.449275 0.8125
95 5QP 0.449275 0.727273
96 UMQ 0.447368 0.666667
97 LMU 0.447368 0.666667
98 DMU 0.447368 0.666667
99 LMT 0.447368 0.666667
100 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.447059 0.813953
101 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.447059 0.813953
102 BGC BGC BGC XYS BGC BGC 0.447059 0.813953
103 GLA GAL BGC 0.444444 0.767442
104 GLA GAL GAL 0.444444 0.767442
105 SOR GLC GLC 0.441558 0.790698
106 DOM 0.441176 0.813953
107 M3M 0.439394 0.767442
108 MAN GLC 0.439394 0.767442
109 LB2 0.439394 0.767442
110 MGL SGC GLC GLC 0.439024 0.6875
111 BGC BGC SGC MGL 0.439024 0.6875
112 NOJ GLC 0.43662 0.829787
113 GLC DMJ 0.43662 0.829787
114 U63 0.434783 0.702128
115 GLO GLC GLC GLC 0.433735 0.772727
116 TRE 0.431034 0.767442
117 6UZ 0.43038 0.708333
118 GTM BGC BGC 0.425 0.6875
119 BGC BGC 0.424242 0.767442
120 2M4 0.424242 0.767442
121 GLA MBG 0.424242 0.733333
122 MAN MAN 0.424242 0.767442
123 GLC GLC BGC XYS BGC XYS 0.423529 0.813953
124 CM5 0.421687 0.73913
125 NGA GAL BGC 0.419753 0.76
126 GLC GLC G6D ACI GLC GLC GLC 0.419355 0.770833
127 MA4 0.416667 0.73913
128 BGC BGC XYS BGC 0.416667 0.813953
129 GAL FUC 0.414286 0.727273
130 BGC BGC BGC XYS GAL 0.413793 0.813953
131 GAL BGC NAG GAL 0.411765 0.76
132 ABL 0.410959 0.8
133 GLO GLC GLC 0.409639 0.772727
134 ABD 0.409091 0.77551
135 GLC BGC BGC BGC 0.408451 0.767442
136 BGC BGC BGC BGC BGC 0.408451 0.767442
137 GLC BGC BGC BGC BGC BGC BGC 0.408451 0.767442
138 BGC BGC BGC 0.408451 0.767442
139 BGC BGC BGC ASO BGC BGC ASO 0.408451 0.767442
140 BGC BGC BGC GLC BGC BGC 0.408451 0.767442
141 10M 0.407407 0.62963
142 RZM 0.405797 0.829787
143 BMA MAN MAN 0.405405 0.767442
144 4MU BGC BGC BGC BGC 0.404494 0.622642
145 TXT 0.404494 0.829787
146 GAC 0.404494 0.829787
147 GAL NGA GLA BGC GAL 0.404494 0.76
148 GAL NDG 0.4 0.76
149 8VZ 0.4 0.703704
150 NLC 0.4 0.76
151 NDG GAL 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: 2
This union binding pocket(no: 1) in the query (biounit: 3rx5.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DGR GCS 0.0001419 0.4247 31.2287
2 1RQ5 CTT 0.000000001599 0.69888 46.5549
Pocket No.: 2; Query (leader) PDB : 3RX5; Ligand: CBI; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 3rx5.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DGR GCS 0.0001419 0.4247 31.2287
2 1RQ5 CTT 0.000000001599 0.69888 46.5549
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