Receptor
PDB id Resolution Class Description Source Keywords
6MGK 2.1 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN FROM GH74 ENZYME P PAENIBACILLUS ODORIFER, IN COMPLEX WITH XLX XYLOGLUCAN PAENIBACILLUS ODORIFER GLYCOSYLHYDROLASE HYDROLASE FAMILY GH74 XYLOGLUCANASE
Ref.: STRUCTURAL ENZYMOLOGY REVEALS THE MOLECULAR BASIS O SUBSTRATE REGIOSPECIFICITY AND PROCESSIVITY OF AN E BACTERIAL GLYCOSIDE HYDROLASE FAMILY 74ENDO-XYLOGLU BIOCHEM. J. V. 475 3963 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PE3 A:817;
D:818;
B:822;
C:815;
B:821;
A:816;
C:816;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
634.751 C28 H58 O15 C(COC...
CL B:823;
A:818;
D:819;
C:817;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
BGC BGC XYS XYS GAL E:1;
H:1;
G:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
768.668 n/a O(C1O...
GOL D:812;
D:810;
D:814;
A:807;
B:817;
C:812;
C:809;
D:807;
A:806;
B:810;
D:811;
C:808;
C:806;
D:816;
B:808;
B:816;
B:818;
B:811;
D:808;
D:809;
C:810;
D:815;
C:811;
B:814;
A:810;
A:809;
A:813;
B:819;
A:814;
B:820;
D:817;
D:806;
C:814;
C:813;
D:813;
C:807;
B:813;
B:812;
A:811;
A:808;
B:815;
A:812;
A:819;
A:815;
B:809;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
BGC BGC XYS BGC XYS XYS GAL F:1;
 Valid;
 none;
 submit data
1062.92 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MGL 1.5 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN FROM GH74 ENZYME P PAENIBACILLUS ODORIFER, D60A MUTANT IN COMPLEX WITH XXLG ANX YLOGLUCAN PAENIBACILLUS ODORIFER GLYCOSYLHYDROLASE HYDROLASE FAMILY GH74 XYLOGLUCANASE PAENIBACILLUS ODORIFER XYLOGLUCAN
Ref.: STRUCTURAL ENZYMOLOGY REVEALS THE MOLECULAR BASIS O SUBSTRATE REGIOSPECIFICITY AND PROCESSIVITY OF AN E BACTERIAL GLYCOSIDE HYDROLASE FAMILY 74ENDO-XYLOGLU BIOCHEM. J. V. 475 3963 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 283 families.
1 6MGL - BGC BGC BGC XYS BGC XYS XYS GAL n/a n/a
2 6MGK - BGC BGC XYS XYS GAL n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 5FKS - BGC BGC BGC XYS BGC XYS GAL n/a n/a
2 6P2O - BGC BGC BGC XYS BGC XYS XYS GAL GAL n/a n/a
3 6MGL - BGC BGC BGC XYS BGC XYS XYS GAL n/a n/a
4 6MGK - BGC BGC XYS XYS GAL 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 193 families.
1 6P2L - GLC BGC BGC XYS BGC XYS XYS GAL n/a n/a
2 5FKS - BGC BGC BGC XYS BGC XYS GAL n/a n/a
3 6P2M - BGC BGC BGC XYS XYS GAL GAL n/a n/a
4 6P2O - BGC BGC BGC XYS BGC XYS XYS GAL GAL n/a n/a
5 2CN3 - GLC BGC BGC XYS BGC XYS XYS GAL n/a n/a
6 6MGL - BGC BGC BGC XYS BGC XYS XYS GAL n/a n/a
7 6MGK - BGC BGC XYS XYS GAL n/a n/a
8 2EBS - BGC BGC BGC XYS BGC XYS XYS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC BGC XYS XYS GAL; Similar ligands found: 126
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC XYS XYS GAL 1 1
2 BGC BGC XYS BGC XYS XYS GAL 0.948052 1
3 GAL XYS BGC BGC XYS XYS BGC GAL BGC 0.9 1
4 GAL XYS XYS BGC BGC XYS BGC BGC 0.9 1
5 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.9 1
6 GAL BGC BGC BGC XYS XYS 0.9 1
7 XYS GAL GLC BGC BGC XYS BGC XYS 0.9 1
8 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.9 1
9 GLC BGC BGC XYS BGC XYS XYS GAL 0.9 1
10 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.9 1
11 XYS BGC GAL BGC BGC BGC XYS GAL XYS 0.9 1
12 XYS BGC BGC XYS BGC XYS BGC GAL XYS BGC BGC 0.878049 1
13 BGC BGC BGC XYS BGC XYS GAL 0.85 1
14 GAL BGC BGC BGC XYS BGC XYS 0.85 1
15 GAL BGC BGC XYS 0.849315 1
16 BGC BGC XYS BGC XYS GAL 0.82716 0.972222
17 BGC BGC BGC XYS GAL 0.7625 1
18 GLC BGC BGC XYS BGC XYS XYS 0.75 1
19 BGC BGC XYS BGC XYS BGC XYS 0.75 1
20 XYS BGC BGC XYS BGC XYS BGC 0.75 1
21 BGC BGC BGC XYS BGC XYS XYS 0.75 1
22 XYS BGC BGC XYS BGC BGC XYS 0.75 1
23 BGC BGC BGC XYS BGC BGC 0.719512 1
24 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.719512 1
25 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.719512 1
26 BGC BGC XYS BGC 0.7125 1
27 NBG BGC BGC XYS BGC XYS XYS 0.574468 0.744681
28 BMA BMA MAN GLA GLA 0.548781 0.942857
29 GLC GLC GLC BGC 0.529412 0.942857
30 BGC BGC 0.506494 0.916667
31 BMA BMA GLA BMA BMA 0.505747 0.942857
32 BMA BMA BMA GLA BMA 0.505747 0.942857
33 GLO BGC BGC XYS BGC XYS XYS 0.490385 0.972222
34 BGC BMA 0.486842 0.942857
35 CBI 0.486842 0.942857
36 CBK 0.486842 0.942857
37 MAL 0.486842 0.942857
38 MAB 0.486842 0.942857
39 BGC GAL 0.486842 0.942857
40 BMA GAL 0.486842 0.942857
41 N9S 0.486842 0.942857
42 GLC GAL 0.486842 0.942857
43 B2G 0.486842 0.942857
44 LBT 0.486842 0.942857
45 BMA BMA 0.486842 0.942857
46 LAT 0.486842 0.942857
47 GAL BGC 0.486842 0.942857
48 GLC GLC GLC GLC GLC 0.4625 0.942857
49 MAN BMA BMA BMA BMA 0.4625 0.942857
50 BGC GLC GLC 0.4625 0.942857
51 CTT 0.4625 0.942857
52 GLC BGC GLC 0.4625 0.942857
53 MTT 0.4625 0.942857
54 GLC GAL GAL 0.4625 0.942857
55 BGC GLC GLC GLC GLC 0.4625 0.942857
56 GLC BGC BGC BGC 0.4625 0.942857
57 CE8 0.4625 0.942857
58 GLA GAL BGC 0.4625 0.942857
59 BGC BGC BGC GLC 0.4625 0.942857
60 MAN MAN BMA BMA BMA BMA 0.4625 0.942857
61 MAN BMA BMA 0.4625 0.942857
62 B4G 0.4625 0.942857
63 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.4625 0.942857
64 MLR 0.4625 0.942857
65 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.4625 0.942857
66 MAN BMA BMA BMA BMA BMA 0.4625 0.942857
67 DXI 0.4625 0.942857
68 GLC BGC BGC BGC BGC BGC 0.4625 0.942857
69 CE5 0.4625 0.942857
70 CEY 0.4625 0.942857
71 CT3 0.4625 0.942857
72 BGC GLC GLC GLC GLC GLC GLC 0.4625 0.942857
73 MT7 0.4625 0.942857
74 GLC BGC BGC 0.4625 0.942857
75 BGC GLC GLC GLC 0.4625 0.942857
76 BGC BGC GLC 0.4625 0.942857
77 GLC BGC BGC BGC BGC 0.4625 0.942857
78 BMA MAN BMA 0.4625 0.942857
79 CE6 0.4625 0.942857
80 GLA GAL GLC 0.4625 0.942857
81 BMA BMA BMA 0.4625 0.942857
82 BMA BMA BMA BMA BMA BMA 0.4625 0.942857
83 BGC BGC BGC 0.4625 0.942857
84 BGC BGC BGC BGC 0.4625 0.942857
85 CTR 0.4625 0.942857
86 GAL GAL GAL 0.4625 0.942857
87 CEX 0.4625 0.942857
88 BMA BMA BMA BMA BMA 0.4625 0.942857
89 MAN MAN MAN BMA MAN 0.446809 0.942857
90 BMA MAN MAN MAN MAN 0.445652 0.942857
91 XYT 0.44186 0.733333
92 MAN MAN MAN MAN MAN MAN MAN 0.438776 0.942857
93 GLA GAL GAL 0.435294 0.942857
94 MAN MAN MAN 0.425287 0.942857
95 MAN BMA MAN 0.425287 0.942857
96 MAN MAN MAN MAN 0.417582 0.942857
97 AHR XYS XYS 0.417582 0.918919
98 MAN MAN BMA MAN 0.417582 0.942857
99 BGC BGC BGC BGC BGC BGC BGC BGC 0.41573 0.942857
100 BMA MAN MAN 0.414634 0.942857
101 GLC GLC GLC GLC BGC 0.414634 0.942857
102 GLC GLC GLC GLC GLC BGC 0.414634 0.942857
103 GAL FUC 0.409639 0.888889
104 GAL BGC NAG GAL 0.408163 0.702128
105 MLB 0.407407 0.942857
106 GLA BMA 0.407407 0.942857
107 GAL GLC 0.407407 0.942857
108 GLA BGC 0.407407 0.942857
109 MAN MAN 0.407407 0.942857
110 BMA GLA 0.407407 0.942857
111 LAK 0.407407 0.942857
112 MAN BMA 0.407407 0.942857
113 GLA GLC 0.407407 0.942857
114 BGC GLA 0.407407 0.942857
115 GAL GAL 0.407407 0.942857
116 FUC GAL GLC BGC 0.406593 0.916667
117 LAT FUC 0.406593 0.916667
118 8B7 0.406593 0.916667
119 BGC GAL FUC 0.406593 0.916667
120 GLC GAL FUC 0.406593 0.916667
121 FUC GAL GLC 0.406593 0.916667
122 AHR XYP XYP XYP 0.40625 0.918919
123 NAG BMA MAN MAN MAN MAN MAN 0.405405 0.702128
124 MAN MAN MAN BMA MAN MAN MAN 0.403846 0.891892
125 GAL BGC NAG NAG GAL GAL 0.40367 0.66
126 GAL GAL SO4 0.4 0.634615
Ligand no: 2; Ligand: BGC BGC XYS BGC XYS XYS GAL; Similar ligands found: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC XYS BGC XYS XYS GAL 1 1
2 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.95 1
3 XYS BGC GAL BGC BGC BGC XYS GAL XYS 0.95 1
4 GAL XYS XYS BGC BGC XYS BGC BGC 0.95 1
5 GLC BGC BGC XYS BGC XYS XYS GAL 0.95 1
6 XYS GAL GLC BGC BGC XYS BGC XYS 0.95 1
7 GAL XYS BGC BGC XYS XYS BGC GAL BGC 0.95 1
8 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.95 1
9 GAL BGC BGC BGC XYS XYS 0.95 1
10 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.95 1
11 BGC BGC XYS XYS GAL 0.948052 1
12 XYS BGC BGC XYS BGC XYS BGC GAL XYS BGC BGC 0.926829 1
13 BGC BGC BGC XYS BGC XYS GAL 0.9 1
14 GAL BGC BGC BGC XYS BGC XYS 0.9 1
15 BGC BGC XYS BGC XYS GAL 0.876543 0.972222
16 BGC BGC BGC XYS GAL 0.8125 1
17 GAL BGC BGC XYS 0.805195 1
18 XYS BGC BGC XYS BGC XYS BGC 0.8 1
19 XYS BGC BGC XYS BGC BGC XYS 0.8 1
20 GLC BGC BGC XYS BGC XYS XYS 0.8 1
21 BGC BGC BGC XYS BGC XYS XYS 0.8 1
22 BGC BGC XYS BGC XYS BGC XYS 0.8 1
23 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.768293 1
24 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.768293 1
25 BGC BGC BGC XYS BGC BGC 0.768293 1
26 BGC BGC XYS BGC 0.719512 1
27 NBG BGC BGC XYS BGC XYS XYS 0.617021 0.744681
28 BMA BMA MAN GLA GLA 0.597561 0.942857
29 BMA BMA GLA BMA BMA 0.551724 0.942857
30 BMA BMA BMA GLA BMA 0.551724 0.942857
31 GLC GLC GLC BGC 0.54023 0.942857
32 GLO BGC BGC XYS BGC XYS XYS 0.528846 0.972222
33 BGC BGC 0.481481 0.916667
34 CT3 0.47561 0.942857
35 CE8 0.47561 0.942857
36 B4G 0.47561 0.942857
37 GLC BGC GLC 0.47561 0.942857
38 BMA BMA BMA BMA BMA BMA 0.47561 0.942857
39 BGC BGC BGC 0.47561 0.942857
40 MLR 0.47561 0.942857
41 MTT 0.47561 0.942857
42 GLC GLC GLC GLC GLC 0.47561 0.942857
43 BMA BMA BMA BMA BMA 0.47561 0.942857
44 GLC BGC BGC BGC BGC 0.47561 0.942857
45 MAN BMA BMA BMA BMA BMA 0.47561 0.942857
46 MAN MAN BMA BMA BMA BMA 0.47561 0.942857
47 BGC GLC GLC GLC GLC GLC GLC 0.47561 0.942857
48 MT7 0.47561 0.942857
49 GLC BGC BGC BGC BGC BGC 0.47561 0.942857
50 CE6 0.47561 0.942857
51 MAN BMA BMA 0.47561 0.942857
52 CE5 0.47561 0.942857
53 GAL GAL GAL 0.47561 0.942857
54 BGC GLC GLC GLC GLC 0.47561 0.942857
55 CTT 0.47561 0.942857
56 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.47561 0.942857
57 GLC BGC BGC 0.47561 0.942857
58 BGC BGC BGC BGC 0.47561 0.942857
59 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.47561 0.942857
60 GLC GAL GAL 0.47561 0.942857
61 CEY 0.47561 0.942857
62 MAN BMA BMA BMA BMA 0.47561 0.942857
63 BGC GLC GLC GLC 0.47561 0.942857
64 BMA MAN BMA 0.47561 0.942857
65 GLA GAL GLC 0.47561 0.942857
66 GLA GAL BGC 0.47561 0.942857
67 BGC BGC BGC GLC 0.47561 0.942857
68 DXI 0.47561 0.942857
69 CEX 0.47561 0.942857
70 BMA BMA BMA 0.47561 0.942857
71 BGC BGC GLC 0.47561 0.942857
72 CTR 0.47561 0.942857
73 GLC BGC BGC BGC 0.47561 0.942857
74 BGC GLC GLC 0.47561 0.942857
75 LBT 0.4625 0.942857
76 BGC BMA 0.4625 0.942857
77 MAL 0.4625 0.942857
78 CBI 0.4625 0.942857
79 BGC GAL 0.4625 0.942857
80 CBK 0.4625 0.942857
81 GAL BGC 0.4625 0.942857
82 BMA GAL 0.4625 0.942857
83 B2G 0.4625 0.942857
84 LAT 0.4625 0.942857
85 MAB 0.4625 0.942857
86 GLC GAL 0.4625 0.942857
87 N9S 0.4625 0.942857
88 BMA BMA 0.4625 0.942857
89 BMA MAN MAN MAN MAN 0.442105 0.942857
90 MAN MAN MAN MAN MAN MAN MAN 0.435644 0.942857
91 BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.942857
92 MAN MAN MAN BMA MAN 0.428571 0.942857
93 XYT 0.422222 0.733333
94 MAN MAN MAN 0.422222 0.942857
95 MAN BMA MAN 0.422222 0.942857
96 GLA GAL GAL 0.41573 0.942857
97 GAL BGC NAG GAL 0.405941 0.702128
98 GLC GLC XYP 0.404255 0.942857
99 ABD 0.403846 0.717391
100 AHR XYS XYS 0.4 0.918919
101 MAN MAN BMA MAN 0.4 0.942857
102 MAN MAN MAN MAN 0.4 0.942857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6MGL; Ligand: XYS BGC BGC XYS BGC XYS BGC GAL XYS BGC BGC; 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: 6mgl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6MGL; Ligand: GAL XYS XYS BGC BGC XYS BGC BGC; 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: 6mgl.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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