Receptor
PDB id Resolution Class Description Source Keywords
2BVD 1.6 Å EC: 3.2.1.4 HOW FAMILY 26 GLYCOSIDE HYDROLASES ORCHESTRATE CATALYSIS ON POLYSACCHARIDES. STRUCTURE AND ACTIVITY OF A CLOSTRIDIUM THL ICHENASE, CTLIC26A CLOSTRIDIUM THERMOCELLUM HYDROLASE LICHENASE BETA-1 4 BETA-1 3 GLUCANASE GLYCOSIDEHYDROLASE FAMILY 26
Ref.: HOW FAMILY 26 GLYCOSIDE HYDROLASES ORCHESTRATE CATA DIFFERENT POLYSACCHARIDES: STRUCTURE AND ACTIVITY O CLOSTRIDIUM THERMOCELLUM LICHENASE, CTLIC26A. J.BIOL.CHEM. V. 280 32761 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ISX A:1284;
Valid;
none;
Ki = 1 uM
309.313 C12 H23 N O8 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BVD 1.6 Å EC: 3.2.1.4 HOW FAMILY 26 GLYCOSIDE HYDROLASES ORCHESTRATE CATALYSIS ON POLYSACCHARIDES. STRUCTURE AND ACTIVITY OF A CLOSTRIDIUM THL ICHENASE, CTLIC26A CLOSTRIDIUM THERMOCELLUM HYDROLASE LICHENASE BETA-1 4 BETA-1 3 GLUCANASE GLYCOSIDEHYDROLASE FAMILY 26
Ref.: HOW FAMILY 26 GLYCOSIDE HYDROLASES ORCHESTRATE CATA DIFFERENT POLYSACCHARIDES: STRUCTURE AND ACTIVITY O CLOSTRIDIUM THERMOCELLUM LICHENASE, CTLIC26A. J.BIOL.CHEM. V. 280 32761 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 2VI0 - MGL SGC n/a n/a
2 2BVD Ki = 1 uM ISX C12 H23 N O8 C1[C@@H]([....
3 2CIP - BGC ZZ1 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 43 families.
1 2VI0 - MGL SGC n/a n/a
2 2BVD Ki = 1 uM ISX C12 H23 N O8 C1[C@@H]([....
3 2CIP - BGC ZZ1 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 32 families.
1 2VI0 - MGL SGC n/a n/a
2 2BVD Ki = 1 uM ISX C12 H23 N O8 C1[C@@H]([....
3 2CIP - BGC ZZ1 BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ISX; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 ISX 1 1
2 9MR 0.559322 0.97619
3 G2I 0.530303 0.953488
4 G3I 0.530303 0.953488
5 GLC IFM 0.52459 0.953488
6 MAN MAN 0.5 0.761905
7 7D1 MAN 0.483333 0.767442
8 GLC 7LQ 0.46875 0.72093
9 BGC GLA GAL 0.465517 0.761905
10 BQZ 0.454545 0.731707
11 MAN MNM 0.453125 0.795918
12 LG9 GLC 0.447761 0.722222
13 3CU GLC 0.446154 0.703704
14 MGL GAL 0.442623 0.727273
15 GDQ GLC 0.439394 0.76
16 BGC OXZ 0.4375 0.833333
17 IFM BGC 0.4375 0.931818
18 GAL GLA 0.433333 0.761905
19 NOY BGC 0.430769 0.795918
20 XYS GLC GLC 0.430556 0.744186
21 MAN BMA BMA BMA BMA BMA BMA 0.428571 0.761905
22 GLC GLC GLC GLC BGC GLC GLC 0.428571 0.761905
23 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.761905
24 BGC OXZ BGC 0.422535 0.816327
25 5QP 0.421875 0.72093
26 RZM 0.419355 0.826087
27 MBG GLA 0.416667 0.727273
28 GLC EDO GLC 0.415385 0.727273
29 G2F BGC BGC BGC BGC BGC 0.414286 0.680851
30 RR7 GLC 0.412698 0.767442
31 MAN BMA BMA 0.411765 0.727273
32 NOJ GLC 0.409091 0.829787
33 FUC GAL 0.40625 0.72093
34 BGC XGP 0.402985 0.627451
35 DGO MAN 0.4 0.744186
36 BGC BGC BGC BGC BGC 0.4 0.761905
37 BGC BGC BGC 0.4 0.761905
38 GLC BGC BGC BGC 0.4 0.761905
39 BGC BGC BGC BGC BGC BGC BGC 0.4 0.761905
40 BGC BGC BGC BGC BGC BGC 0.4 0.761905
Similar Ligands (3D)
Ligand no: 1; Ligand: ISX; Similar ligands found: 185
No: Ligand Similarity coefficient
1 BGC BGC 0.9657
2 GLC BGC 0.9333
3 GCU BGC 0.9297
4 XIL 0.9214
5 XYP XYP 0.9177
6 XYS AZI XYS 0.9163
7 XYP XDN 0.9158
8 XDN XYP 0.9158
9 SHG BGC 0.9135
10 6GR 0.9134
11 XDL XYP 0.9123
12 ABL 0.9112
13 LU2 0.9108
14 NOJ BGC 0.9098
15 GLC GLC 0.9090
16 GLC GAL 0.9080
17 BMA BGC 0.9077
18 Z15 0.9073
19 BZC 0.9072
20 38E 0.9064
21 LAM 0.9037
22 Z57 0.9036
23 SGC BGC 0.9034
24 TCW 0.9033
25 6J3 0.9032
26 3WJ 0.9031
27 2QV 0.9029
28 DKX 0.9025
29 PA1 GCS 0.9024
30 JRE 0.9023
31 XYS XYP 0.9009
32 IMK 0.9000
33 697 0.8999
34 EZB 0.8994
35 GCS GCS 0.8990
36 DS8 0.8987
37 TH1 0.8981
38 B2L 0.8978
39 XYP XIM 0.8971
40 BGC GAL 0.8970
41 P2L 0.8970
42 CJB 0.8967
43 DKZ 0.8967
44 338 0.8967
45 SA0 0.8966
46 IFM BMA 0.8966
47 AGI 0.8962
48 XYS XYS 0.8957
49 GAT 0.8955
50 NAR 0.8955
51 6BK 0.8951
52 DSQ 0.8950
53 GPK 0.8948
54 BNY 0.8938
55 ZJB 0.8936
56 5P7 0.8935
57 GPU 0.8933
58 2QU 0.8924
59 ADN 0.8922
60 ID8 0.8919
61 IW1 0.8916
62 7VF 0.8916
63 DK4 0.8915
64 IXM 0.8911
65 TLF 0.8895
66 1HP 0.8893
67 SGW 0.8889
68 CJZ 0.8880
69 BXZ 0.8879
70 M08 0.8872
71 MBG GAL 0.8866
72 IDD 0.8866
73 581 0.8859
74 FHI 0.8856
75 U14 0.8855
76 LI4 0.8851
77 T98 0.8849
78 53X 0.8845
79 1FL 0.8844
80 NE1 0.8842
81 FRU GAL 0.8841
82 6EN 0.8838
83 XTS 0.8836
84 BMA BMA 0.8834
85 3WK 0.8834
86 57D 0.8831
87 5N5 0.8826
88 JNW 0.8826
89 BRY 0.8822
90 3WN 0.8822
91 3WO 0.8822
92 BGC Z9D 0.8806
93 GPQ 0.8803
94 XIF XYP 0.8803
95 DTK 0.8801
96 3WL 0.8799
97 272 0.8799
98 FLF 0.8796
99 YIO GAL 0.8795
100 E9L 0.8793
101 XYP XIF 0.8792
102 4GU 0.8788
103 8WB 0.8787
104 5NN 0.8781
105 3GX 0.8781
106 5E4 0.8780
107 MHB 0.8780
108 NAB 0.8778
109 IDC 0.8777
110 AJ4 0.8774
111 BMA GAL 0.8774
112 NFL 0.8772
113 AVX 0.8769
114 5WW 0.8766
115 CDJ 0.8764
116 HO4 0.8757
117 4L2 0.8754
118 PCQ 0.8754
119 GLA BEZ 0.8752
120 GLO BGC 0.8752
121 LM7 0.8750
122 GAL FUC 0.8749
123 MMA XYP 0.8745
124 INI 0.8727
125 1V8 0.8727
126 NW1 0.8721
127 2UV 0.8721
128 MQS 0.8720
129 MAN BMA 0.8720
130 MGL SGC 0.8717
131 7FZ 0.8717
132 H32 0.8715
133 VT3 0.8713
134 BJ4 0.8705
135 9CE 0.8699
136 Z2T 0.8691
137 5DN 0.8688
138 U98 0.8685
139 CMG 0.8685
140 4K2 0.8681
141 5E1 0.8679
142 40W 0.8679
143 6T5 0.8677
144 MHD GAL 0.8676
145 BMA IFM 0.8675
146 DTQ 0.8671
147 7GP 0.8668
148 T21 0.8667
149 JO8 0.8657
150 MTA 0.8654
151 LOX XYP 0.8652
152 88X 0.8652
153 GAA 0.8652
154 DL6 0.8651
155 S13 0.8649
156 U12 0.8646
157 B06 0.8642
158 6XC 0.8636
159 145 0.8636
160 ARJ 0.8635
161 5NB 0.8634
162 NBZ GLA 0.8631
163 5FD 0.8630
164 KS5 0.8624
165 5E2 0.8621
166 Z16 0.8620
167 I0D 0.8620
168 NOC 0.8617
169 6MD 0.8612
170 A73 0.8611
171 U19 0.8600
172 5CD 0.8592
173 DMB 0.8582
174 1V1 0.8581
175 20D 0.8581
176 0DF 0.8575
177 J43 0.8575
178 1Q4 0.8571
179 GVI 0.8570
180 7L4 0.8554
181 BHG 0.8553
182 WCU 0.8545
183 BBY 0.8540
184 GAL NGT 0.8529
185 NGT GAL 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BVD; Ligand: ISX; 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: 2bvd.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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