Receptor
PDB id Resolution Class Description Source Keywords
2JEQ 1.94 Å EC: 3.2.1.151 FAMILY 5 XYLOGLUCANASE FROM PAENIBACILLUS PABULI IN COMPLEX WITH LIGAND PAENIBACILLUS PABULI FAMILY 5 XYLOGLUCANASE PLANT CELL WALL HYDROLASE
Ref.: CHARACTERIZATION AND THREE-DIMENSIONAL STRUCTURES OF TWO DISTINCT BACTERIAL XYLOGLUCANASES FROM FAMILIES GH5 AND GH12. J.BIOL.CHEM. V. 282 19177 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL BGC BGC BGC XYS BGC XYS A:1401;
Valid;
none;
submit data
1092.95 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JEQ 1.94 Å EC: 3.2.1.151 FAMILY 5 XYLOGLUCANASE FROM PAENIBACILLUS PABULI IN COMPLEX WITH LIGAND PAENIBACILLUS PABULI FAMILY 5 XYLOGLUCANASE PLANT CELL WALL HYDROLASE
Ref.: CHARACTERIZATION AND THREE-DIMENSIONAL STRUCTURES OF TWO DISTINCT BACTERIAL XYLOGLUCANASES FROM FAMILIES GH5 AND GH12. J.BIOL.CHEM. V. 282 19177 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2JEQ - GAL BGC BGC BGC XYS BGC XYS n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2JEQ - GAL BGC BGC BGC XYS BGC XYS n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4YHG - CT3 C18 H32 O16 C([C@@H]1[....
2 5H4R - CTT C24 H42 O21 C([C@@H]1[....
3 4W88 - GAL BGC BGC XYS n/a n/a
4 4W89 - CTR C18 H32 O16 C([C@@H]1[....
5 4W87 - BGC BGC XYS BGC n/a n/a
6 4W85 - BGC C6 H12 O6 C([C@@H]1[....
7 3AYS - CT3 C18 H32 O16 C([C@@H]1[....
8 2JEQ - GAL BGC BGC BGC XYS BGC XYS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL BGC BGC BGC XYS BGC XYS; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC BGC XYS BGC XYS GAL 1 1
2 GAL BGC BGC BGC XYS BGC XYS 1 1
3 GLC BGC BGC XYS BGC XYS XYS GAL 0.949367 1
4 GAL BGC BGC BGC XYS XYS 0.949367 1
5 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.949367 1
6 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.949367 1
7 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.949367 1
8 BGC BGC BGC XYS GAL 0.906667 1
9 GLC GLC BGC XYS BGC XYS 0.88 1
10 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.857143 1
11 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.857143 1
12 BGC BGC BGC XYS BGC BGC 0.857143 1
13 BGC BGC XYS BGC XYS GAL 0.807229 0.972222
14 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.807229 0.972222
15 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.807229 0.972222
16 GAL BGC BGC XYS 0.802632 1
17 BGC BGC XYS BGC XYS BGC XYS 0.797468 1
18 GLC BGC BGC XYS BGC XYS XYS 0.797468 1
19 BGC BGC BGC XYS BGC XYS XYS 0.797468 1
20 GLC BGC BGC BGC XYS BGC XYS XYS 0.771084 0.972222
21 BGC BGC XYS BGC 0.716049 1
22 GLC GLC XYS XYS 0.65 0.971429
23 BMA BMA GLA BMA BMA 0.621951 0.942857
24 NBG BGC BGC XYS BGC XYS XYS 0.578947 0.744681
25 CEY 0.545455 0.942857
26 GAL GAL GAL 0.545455 0.942857
27 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.545455 0.942857
28 CTT 0.545455 0.942857
29 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.545455 0.942857
30 BGC BGC BGC BGC BGC BGC 0.545455 0.942857
31 GLC BGC BGC BGC BGC BGC 0.545455 0.942857
32 CE6 0.545455 0.942857
33 DXI 0.545455 0.942857
34 GLC GAL GAL 0.545455 0.942857
35 MAN MAN BMA BMA BMA BMA 0.545455 0.942857
36 BGC GLC GLC GLC GLC 0.545455 0.942857
37 BGC GLC GLC 0.545455 0.942857
38 MAN BMA BMA BMA BMA 0.545455 0.942857
39 BGC GLC GLC GLC GLC GLC GLC 0.545455 0.942857
40 MLR 0.545455 0.942857
41 BMA BMA BMA 0.545455 0.942857
42 GLC BGC BGC 0.545455 0.942857
43 GLC GLC GLC GLC GLC GLC GLC GLC 0.545455 0.942857
44 CE5 0.545455 0.942857
45 MT7 0.545455 0.942857
46 CTR 0.545455 0.942857
47 GLC GLC GLC GLC GLC 0.545455 0.942857
48 GLC BGC BGC BGC BGC 0.545455 0.942857
49 BMA BMA BMA BMA BMA BMA 0.545455 0.942857
50 MTT 0.545455 0.942857
51 BMA MAN BMA 0.545455 0.942857
52 GLA GAL GLC 0.545455 0.942857
53 BGC BGC BGC GLC 0.545455 0.942857
54 BMA BMA BMA BMA BMA 0.545455 0.942857
55 CE8 0.545455 0.942857
56 CEX 0.545455 0.942857
57 GLC GLC GLC GLC GLC GLC GLC 0.545455 0.942857
58 BGC GLC GLC GLC 0.545455 0.942857
59 MAN BMA BMA 0.545455 0.942857
60 B4G 0.545455 0.942857
61 GLC GLC BGC 0.545455 0.942857
62 GLC BGC GLC 0.545455 0.942857
63 GLC GLC BGC GLC GLC GLC GLC 0.545455 0.942857
64 CT3 0.545455 0.942857
65 GLC GLC GLC BGC 0.534884 0.942857
66 BGC GAL 0.533333 0.942857
67 B2G 0.533333 0.942857
68 GLC GAL 0.533333 0.942857
69 GAL BGC 0.533333 0.942857
70 BMA BMA 0.533333 0.942857
71 N9S 0.533333 0.942857
72 MAB 0.533333 0.942857
73 GLA GAL 0.533333 0.942857
74 MAL MAL 0.533333 0.916667
75 GLC BGC 0.533333 0.942857
76 BGC BMA 0.533333 0.942857
77 BGC GLC 0.533333 0.942857
78 LAT 0.533333 0.942857
79 MAL 0.533333 0.942857
80 CBI 0.533333 0.942857
81 GLA GLA 0.533333 0.942857
82 LBT 0.533333 0.942857
83 CBK 0.533333 0.942857
84 GAL GLC 0.533333 0.942857
85 BMA GAL 0.533333 0.942857
86 BMA BMA BMA BMA BMA BMA MAN 0.518519 0.916667
87 MAN BMA BMA BMA BMA BMA 0.518519 0.916667
88 BMA BMA BMA BMA GLA BMA GLA 0.5 0.85
89 GLC GLC GLC GLC GLC GLC 0.494253 0.942857
90 BMA MAN 0.493671 0.916667
91 BGC BGC BGC BGC BGC BGC BGC BGC 0.488372 0.942857
92 BGC BGC BGC BGC 0.488372 0.942857
93 GLO BGC BGC XYS BGC XYS XYS 0.481132 0.972222
94 GLA GAL GAL 0.47619 0.942857
95 GLA GAL BGC 0.47619 0.942857
96 ABD 0.454545 0.717391
97 BGC BGC GLC 0.447059 0.942857
98 LAT FUC 0.428571 0.916667
99 FUC LAT 0.428571 0.916667
100 FUC GAL GLC 0.428571 0.916667
101 GLC GLC XYP 0.428571 0.942857
102 GLC GAL FUC 0.428571 0.916667
103 BGC GAL FUC 0.428571 0.916667
104 LAT GLA 0.425 0.942857
105 G2F BGC BGC BGC BGC BGC 0.422222 0.825
106 GLC GLC G6D ACI GLC GLC GLC 0.420561 0.75
107 GLC GLC ACI G6D GLC GLC 0.418182 0.702128
108 GLC GLC DAF BGC 0.418182 0.702128
109 ACR GLC GLC GLC 0.418182 0.702128
110 GLC GLC AGL HMC GLC 0.418182 0.702128
111 GLC GLC GLC G6D ADH GLC 0.414414 0.693878
112 GAL BGC NAG GAL 0.414141 0.702128
113 GLC AGL GLC HMC 0.412844 0.6875
114 GLA EGA 0.411765 0.891892
115 GLC ACI G6D BGC 0.409524 0.75
116 GLC ACI GLD GLC 0.409524 0.75
117 GLC G6D ADH GLC 0.409524 0.75
118 GLC G6D ACI GLC 0.409524 0.75
119 AHR XYS XYS 0.408602 0.918919
120 BGC GLA GAL FUC 0.408163 0.916667
121 GAL NGA GLA BGC GAL 0.407767 0.702128
122 GLC ACI G6D GLC 0.407407 0.702128
123 GLC ACI GLD GAL 0.407407 0.702128
124 NGA GAL BGC 0.40625 0.702128
125 AAO 0.405405 0.702128
126 ARE 0.405405 0.702128
127 GLC GLC XYS 0.404255 0.916667
128 GAL FUC 0.4 0.888889
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JEQ; Ligand: GAL BGC BGC BGC XYS BGC XYS; Similar sites found: 38
This union binding pocket(no: 1) in the query (biounit: 2jeq.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5NGL NOJ BGC 0.005534 0.42491 1.51899
2 2Y24 XYP XYP GCV XYP 0.001705 0.40076 2.34987
3 3CMJ SRT 0.000006083 0.44208 2.53165
4 4BQ4 AAL GAL AAL GAL 0.009036 0.41066 2.53165
5 3II1 BGC 0.00001394 0.40145 2.53165
6 3WV6 GAL BGC 0.0006161 0.50044 2.7027
7 3WV6 GAL GLC 0.005502 0.45175 2.7027
8 1W6P NDG GAL 0.007766 0.44262 2.98507
9 3PTQ NFG 0.0002896 0.46452 3.03797
10 2YMZ LAT 0.004118 0.46712 3.07692
11 1W9D SEH 0.001225 0.40271 4.05063
12 2VRQ XYP XYP AHR 0.006153 0.4057 4.43548
13 3GNP SOG 0.0002433 0.46029 4.81013
14 1V08 NTZ 0.0005174 0.45575 5.06329
15 4IPN 1FT 0.001165 0.42483 5.06329
16 2VOT NHV 0.00434 0.40707 5.08274
17 1C1L GAL BGC 0.008224 0.42933 5.10949
18 2O9R TCB 0.001004 0.44061 6.32911
19 4PBG BGP 0.00004485 0.46538 7.08861
20 1PX8 XYP 0.0002315 0.42627 7.8481
21 5GNX BGC 0.00002798 0.55077 8.10127
22 4JIE BMA 0.0001485 0.41606 11.3924
23 5AYI BGC 0.0000486 0.53317 11.8987
24 2E9L BGC 0.001536 0.46286 12.9114
25 2CET PGI 0.0007784 0.4598 12.9114
26 2E9L OLA 0.004592 0.43986 12.9114
27 2E9L PLM 0.004357 0.43986 12.9114
28 5A95 BGC BGC BGC 0.02982 0.42316 14.7945
29 4PTX BGC 0.0001862 0.46548 16.2025
30 3AI0 PNW 0.0004727 0.46014 16.962
31 4M82 NGB 0.0003982 0.46532 19.2405
32 2E40 LGC 0.00002303 0.55513 20.7595
33 1CEN BGC BGC 0.00003835 0.44502 24.7813
34 2OYL IDC 0.0006884 0.43302 26.1954
35 5I79 CTT 0.0006013 0.45047 32.5658
36 5D9O BGC BGC BGC BGC 0.0000007939 0.61982 42.7762
37 4U5I BXP 0.000001647 0.62064 44.0506
38 4YZT BGC BGC BGC BGC 0.000000006834 0.70151 45.3165
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