Receptor
PDB id Resolution Class Description Source Keywords
3II1 2.25 Å EC: 3.2.1.4 STRUCTURAL CHARACTERIZATION OF DIFUNCTIONAL GLUCANASE- XYLANSE CELM2 UNCULTURED BACTERIUM CELM2 GLUCANASE-XYANASE GLUCANASE XYLANASE BIFUNCTIONAL ENZYME HYDROLASE
Ref.: STRUCTURAL CHARACTERIZATION OF THE BIFUNCTIONAL GLUCANASE-XYLANASE CELM2 REVEALS THE METAL EFFECT AND SUBSTRATE-BINDING MOIETY BIOCHEM.BIOPHYS.RES.COMMUN. V. 391 1726 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC A:561;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
ZN A:571;
A:572;
A:573;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3II1 2.25 Å EC: 3.2.1.4 STRUCTURAL CHARACTERIZATION OF DIFUNCTIONAL GLUCANASE- XYLANSE CELM2 UNCULTURED BACTERIUM CELM2 GLUCANASE-XYANASE GLUCANASE XYLANASE BIFUNCTIONAL ENZYME HYDROLASE
Ref.: STRUCTURAL CHARACTERIZATION OF THE BIFUNCTIONAL GLUCANASE-XYLANASE CELM2 REVEALS THE METAL EFFECT AND SUBSTRATE-BINDING MOIETY BIOCHEM.BIOPHYS.RES.COMMUN. V. 391 1726 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 3II1 - BGC C6 H12 O6 C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 families.
1 3II1 - BGC C6 H12 O6 C([C@@H]1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 3II1 - BGC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL 1 1
2 BMA 1 1
3 GXL 1 1
4 GLA 1 1
5 ALL 1 1
6 GLC 1 1
7 BGC 1 1
8 GIV 1 1
9 MAN 1 1
10 WOO 1 1
11 32O 0.653846 0.866667
12 RIB 0.653846 0.866667
13 FUB 0.653846 0.866667
14 Z6J 0.653846 0.866667
15 AHR 0.653846 0.866667
16 BMA BMA MAN 0.545455 0.823529
17 GLA BGC 0.511628 0.848485
18 LAK 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 GLA GLC 0.511628 0.848485
23 GAL GAL 0.511628 0.848485
24 MLB 0.511628 0.848485
25 BMA GLA 0.511628 0.848485
26 BMA BMA BMA BMA BMA BMA MAN 0.5 0.823529
27 YDR 0.5 0.8
28 MAN BMA BMA BMA BMA BMA 0.5 0.823529
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC 0.488889 0.848485
31 MAN MAN MAN 0.488889 0.848485
32 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
33 BGP 0.461538 0.675
34 G6P 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 M6D 0.461538 0.675
38 BG6 0.461538 0.675
39 SHG 0.457143 0.875
40 GAF 0.457143 0.875
41 G2F 0.457143 0.875
42 X6X 0.457143 0.777778
43 2FG 0.457143 0.875
44 G3F 0.457143 0.875
45 PA1 0.457143 0.777778
46 1GN 0.457143 0.777778
47 GCS 0.457143 0.777778
48 2H5 0.457143 0.875
49 LB2 0.454545 0.848485
50 BGC BMA 0.454545 0.848485
51 BGC GAL 0.454545 0.848485
52 MAL 0.454545 0.848485
53 GLC GAL 0.454545 0.848485
54 M3M 0.454545 0.848485
55 GLA GAL 0.454545 0.848485
56 MAB 0.454545 0.848485
57 GLC BGC 0.454545 0.848485
58 BMA BMA 0.454545 0.848485
59 LBT 0.454545 0.848485
60 MAL MAL 0.454545 0.823529
61 CBK 0.454545 0.848485
62 GLA GLA 0.454545 0.848485
63 MAN GLC 0.454545 0.848485
64 CBI 0.454545 0.848485
65 N9S 0.454545 0.848485
66 GAL GLC 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 B2G 0.454545 0.848485
69 BGC GLC 0.454545 0.848485
70 LAT 0.454545 0.848485
71 GAL BGC 0.454545 0.848485
72 3MG 0.444444 0.875
73 TCB 0.444444 0.8
74 GLC SGC 0.444444 0.8
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 BGC BGC 0.431818 0.848485
78 2M4 0.431818 0.848485
79 MAN MAN 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CT3 0.416667 0.848485
84 GLC BGC GLC 0.416667 0.848485
85 MLR 0.416667 0.848485
86 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
87 GLC GLC GLC GLC GLC 0.416667 0.848485
88 GAL FUC 0.416667 0.848485
89 BMA BMA BMA 0.416667 0.848485
90 CTR 0.416667 0.848485
91 BGC GLC GLC 0.416667 0.848485
92 BGC GLC GLC GLC GLC 0.416667 0.848485
93 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
94 GLC GAL GAL 0.416667 0.848485
95 B4G 0.416667 0.848485
96 CEX 0.416667 0.848485
97 MAN BMA BMA BMA BMA 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
100 CTT 0.416667 0.848485
101 GLC GLC BGC 0.416667 0.848485
102 DXI 0.416667 0.848485
103 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
107 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
108 MTT 0.416667 0.848485
109 BMA MAN BMA 0.416667 0.848485
110 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
111 CE5 0.416667 0.848485
112 GAL GAL GAL 0.416667 0.848485
113 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
115 GLA GAL GLC 0.416667 0.848485
116 CE6 0.416667 0.848485
117 GLC BGC BGC BGC BGC 0.416667 0.848485
118 GLC BGC BGC 0.416667 0.848485
119 MAN BMA BMA 0.416667 0.848485
120 MT7 0.416667 0.848485
121 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
122 CE8 0.416667 0.848485
123 CEY 0.416667 0.848485
124 BGC BGC BGC 0.408163 0.848485
125 BGC BGC BGC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 SGC SGC BGC 0.408163 0.8
128 GLC BGC BGC BGC 0.408163 0.848485
129 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 TRE 0.405405 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 BM3 0.404762 0.7
135 NDG 0.404762 0.7
136 NAG 0.404762 0.7
137 HSQ 0.404762 0.7
138 A2G 0.404762 0.7
139 NGA 0.404762 0.7
140 FUB AHR AHR 0.4 0.764706
141 AHR AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3II1; Ligand: BGC; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 3ii1.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N0U SO1 0.00795 0.41459 1.30841
2 4BQH 9VU 0.01253 0.41251 1.30841
3 4TQ3 GPP 0.02119 0.40277 1.32013
4 3WV6 GAL BGC 0.008928 0.40677 1.35135
5 4CD5 BMA MVL 0.003514 0.43595 1.43198
6 1OFD AKG 0.03521 0.40057 1.49533
7 4UCF GLA 0.001264 0.4282 1.68224
8 3A23 GAL 0.01484 0.40009 1.68224
9 5H4R CTT 0.000008407 0.57344 1.76768
10 2Q3R FMN 0.02016 0.40352 1.88172
11 3PTQ NFG 0.000008308 0.40478 1.9802
12 5D9O BGC BGC BGC BGC 0.00008938 0.56008 1.983
13 4JIE BMA 0.00005893 0.53799 1.98807
14 1PX8 XYP 0.000003552 0.59737 2
15 5NGL NOJ BGC 0.002399 0.42144 2.02429
16 3F5K CE5 0.00002602 0.59724 2.079
17 2A9G ARG 0.01179 0.4018 2.15311
18 3AI0 PNW 0.00002059 0.40646 2.25873
19 5MGD GLC GAL GAL 0.00005948 0.53812 2.42991
20 4CU7 GIF 0.005106 0.4105 2.42991
21 2O9R TCB 0.00003768 0.54842 2.43363
22 1FEC FAD 0.04974 0.403 2.44898
23 2JEQ GAL BGC BGC BGC XYS BGC XYS 0.00001394 0.40145 2.53165
24 5H9Q TD2 0.008039 0.40665 2.58065
25 4PTX BGC 0.000008348 0.59786 2.65487
26 4M82 NGB 0.00003124 0.57214 2.75689
27 4D1J DGJ 0.000009848 0.55721 2.80374
28 1QKQ MAN 0.004191 0.40794 2.8169
29 5AYI BGC 0.000006402 0.58613 2.84464
30 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 0.000009567 0.5879 2.84974
31 1V08 NTZ 0.00003288 0.56036 2.92969
32 3ZXE PGZ 0.01213 0.40217 3.00752
33 4E8C GAL 0.003723 0.4189 3.17757
34 3CMJ SRT 0.000002147 0.60735 3.22581
35 1QW9 KHP 0.000002953 0.43166 3.38645
36 3GNP SOG 0.000007758 0.60546 3.48361
37 2Y24 XYP XYP GCV XYP 0.0002732 0.48788 3.65535
38 5MWK RAM ARA GAL 8PK 8OQ RAM 0.00122 0.44654 3.73832
39 5GNX BGC 0.000005345 0.58792 3.85439
40 4UOZ GLA 0.0008398 0.46221 3.92523
41 5W4W 9WG 0.02948 0.40389 3.92749
42 5HIP 61O 0.02515 0.40949 3.9604
43 4WVW SLT 0.009766 0.40289 4.16667
44 3PBB PBD 0.0212 0.40036 4.25532
45 2BUP ADP 0.01243 0.41555 4.46194
46 2BUP ATP 0.01243 0.41555 4.46194
47 5DNC ASN 0.008548 0.40374 4.48598
48 4UFH GIF 0.001319 0.44526 4.58716
49 5I79 CTT 0.000008815 0.60295 5.26316
50 2CET PGI 0.000005939 0.64192 5.34188
51 2E40 LGC 0.000004586 0.48692 5.37634
52 1XC6 GAL 0.0001155 0.4077 5.42056
53 4GC1 MAN MAN 0.001873 0.40812 5.43478
54 1KWK GAL 0.00008745 0.42926 5.60748
55 1VKJ A3P 0.01863 0.40122 5.61404
56 1ZRH A3P 0.01218 0.406 5.83942
57 2JFZ DGL 0.0285 0.42416 5.88235
58 4R8L ASP 0.007358 0.4047 6.23377
59 5L77 GUX 0.000003222 0.40445 6.46465
60 5L9Z GUX 0.0000216 0.57914 6.49351
61 2E9L PLM 0.00001294 0.64307 6.60981
62 2E9L OLA 0.00001367 0.64307 6.60981
63 2E9L BGC 0.00001367 0.64307 6.60981
64 2NSX IFM 0.0003805 0.48787 6.63984
65 5TIV A3P 0.04555 0.40207 6.71937
66 2W62 BGC BGC BGC BGC BGC 0.007443 0.42451 6.91589
67 4PBG BGP 0.00001036 0.58438 7.47664
68 4DBH OXL 0.01125 0.40241 7.63889
69 5A95 BGC BGC BGC 0.01887 0.43435 7.66355
70 2CER PGI 0.00000933 0.63869 7.77096
71 3UG4 AHR 0.0000001751 0.40806 9.15888
72 3ZMR GLO BGC BGC XYS BGC XYS XYS 0.000006409 0.58871 9.47368
73 2VRQ XYP XYP AHR 0.000003232 0.57529 9.47581
74 2YMZ LAT 0.002497 0.43473 10
75 4YHG CT3 0.00001573 0.41022 12.3393
76 1W6P NDG GAL 0.004031 0.42444 16.4179
77 1GZW GAL BGC 0.004169 0.42018 16.4179
78 1W6O LAT 0.01129 0.40002 16.4179
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