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(CC1...
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(CC1...
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 312 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 214 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 (2D)
Ligand no: 1; Ligand: BGC BGC XYS XYS GAL; Similar ligands found: 45
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 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.9 1
4 BGC BGC BGC XYS BGC XYS XYS GAL 0.9 1
5 BGC BGC BGC XYS BGC XYS GAL 0.85 1
6 BGC BGC XYS GAL 0.849315 1
7 BGC BGC BGC XYS XYS GAL 0.82716 0.972222
8 BGC BGC BGC XYS XYS GAL GAL 0.825 1
9 GLC GLC XYS XYS 0.780822 0.971429
10 BGC BGC BGC XYS BGC XYS XYS 0.75 1
11 BGC BGC BGC XYS BGC XYS 0.7375 1
12 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.719512 1
13 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.719512 1
14 BGC BGC BGC BGC BGC XYS 0.719512 1
15 BGC BGC BGC XYS 0.7125 1
16 BGC BGC GLC BGC XYS BGC XYS XYS 0.691358 0.972222
17 NBG BGC BGC XYS BGC XYS XYS 0.574468 0.744681
18 GLC GLC GLC 0.573171 0.944444
19 BGC GLC GLC 0.555556 0.942857
20 GLC GLC GLC GLC GLC 0.529412 0.942857
21 BGC GLC GLC GLC 0.529412 0.942857
22 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.505747 0.942857
23 BMA BMA BMA BMA GLA 0.505747 0.942857
24 MAN BMA BMA 0.5 0.944444
25 GLO BGC BGC XYS BGC XYS XYS 0.490385 0.972222
26 GLC GLC GLC GLC BGC GLC GLC 0.4625 0.942857
27 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.4625 0.942857
28 MAN BMA BMA BMA BMA BMA BMA 0.4625 0.942857
29 MAN MAN MAN MAN MAN MAN MAN 0.438776 0.942857
30 BGC GAL GLA 0.435294 0.942857
31 BGC BGC BGC BGC 0.434783 0.942857
32 BMA MAN MAN 0.425287 0.942857
33 XYS XYS AHR 0.417582 0.918919
34 MAN MAN BMA 0.41573 0.944444
35 BGC BGC BGC BGC BGC BGC BGC BGC 0.41573 0.942857
36 BGC GLC GLC GLC GLC GLC 0.414634 0.942857
37 BGC GLC GLC GLC GLC 0.414634 0.942857
38 FUC GAL 0.409639 0.888889
39 NAG GAL BGC GAL 0.408163 0.702128
40 GLC GAL BGC FUC 0.406593 0.916667
41 BGC GAL FUC 0.406593 0.916667
42 XYP XYP XYP AHR 0.40625 0.918919
43 MAN BMA MAN MAN MAN MAN MAN 0.403846 0.891892
44 BGC GAL NAG NAG GAL GAL 0.40367 0.66
45 GAL SO4 GAL 0.4 0.634615
Ligand no: 2; Ligand: BGC BGC XYS BGC XYS XYS GAL; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC XYS BGC XYS XYS GAL 1 1
2 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.95 1
3 BGC BGC BGC XYS BGC XYS XYS GAL 0.95 1
4 BGC BGC XYS XYS GAL 0.948052 1
5 BGC BGC BGC XYS BGC XYS GAL 0.9 1
6 BGC BGC BGC XYS XYS GAL 0.876543 0.972222
7 BGC BGC BGC XYS XYS GAL GAL 0.875 1
8 BGC BGC XYS GAL 0.805195 1
9 BGC BGC BGC XYS BGC XYS XYS 0.8 1
10 BGC BGC BGC XYS BGC XYS 0.7875 1
11 BGC BGC BGC BGC BGC XYS 0.768293 1
12 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.768293 1
13 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.768293 1
14 BGC BGC GLC BGC XYS BGC XYS XYS 0.740741 0.972222
15 GLC GLC XYS XYS 0.74026 0.971429
16 BGC BGC BGC XYS 0.719512 1
17 NBG BGC BGC XYS BGC XYS XYS 0.617021 0.744681
18 BMA BMA BMA BMA GLA 0.551724 0.942857
19 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.551724 0.942857
20 GLC GLC GLC 0.546512 0.944444
21 GLC GLC GLC GLC GLC 0.54023 0.942857
22 BGC GLC GLC GLC 0.54023 0.942857
23 BGC GLC GLC 0.529412 0.942857
24 GLO BGC BGC XYS BGC XYS XYS 0.528846 0.972222
25 MAN BMA BMA 0.511905 0.944444
26 GLC GLC GLC GLC BGC GLC GLC 0.47561 0.942857
27 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.47561 0.942857
28 MAN BMA BMA BMA BMA BMA BMA 0.47561 0.942857
29 MAN MAN MAN MAN MAN MAN MAN 0.435644 0.942857
30 BGC BGC BGC BGC 0.431579 0.942857
31 BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.942857
32 BMA MAN MAN 0.422222 0.942857
33 BMA BMA BMA BMA GLA BMA GLA 0.417476 0.868421
34 BGC GAL GLA 0.41573 0.942857
35 NAG GAL BGC GAL 0.405941 0.702128
36 XYS XYS AHR 0.4 0.918919
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC BGC XYS XYS GAL; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: BGC BGC XYS BGC XYS XYS GAL; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6MGL; Ligand: BGC BGC BGC XYS BGC XYS XYS GAL; 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 19 residues
No: Leader PDB Ligand Sequence Similarity
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