Receptor
PDB id Resolution Class Description Source Keywords
1g9j 1.9 Å EC: 3.2.1.4 X-TAL STRUCTURE OF THE MUTANT E44Q OF THE CELLULASE CEL48F I WITH A THIOOLIGOSACCHARIDE CLOSTRIDIUM CELLULOLYTICUM ALPHA-ALPHA-6-BARREL CELLULASE THIOOLIGOSACCHARIDE HYDROL
Ref.: STRUCTURES OF MUTANTS OF CELLULASE CEL48F OF CLOSTR CELLULOLYTICUM IN COMPLEX WITH LONG HEMITHIOCELLOOLIGOSACCHARIDES GIVE RISE TO A NEW VI SUBSTRATE PATHWAY DURING PROCESSIVE ACTION J.MOL.BIOL. V. 375 499 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1383;
A:1384;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:1385;
Invalid;
none;
submit data
35.453 Cl [Cl-]
SGC BGC SGC BGC SGC BGC SGC BGC B:1;
Valid;
none;
submit data
1379.41 n/a S(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G9J 1.9 Å EC: 3.2.1.4 X-TAL STRUCTURE OF THE MUTANT E44Q OF THE CELLULASE CEL48F I WITH A THIOOLIGOSACCHARIDE CLOSTRIDIUM CELLULOLYTICUM ALPHA-ALPHA-6-BARREL CELLULASE THIOOLIGOSACCHARIDE HYDROL
Ref.: STRUCTURES OF MUTANTS OF CELLULASE CEL48F OF CLOSTR CELLULOLYTICUM IN COMPLEX WITH LONG HEMITHIOCELLOOLIGOSACCHARIDES GIVE RISE TO A NEW VI SUBSTRATE PATHWAY DURING PROCESSIVE ACTION J.MOL.BIOL. V. 375 499 2008
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 1FBO - GLO GLC n/a n/a
2 1F9O - V3P BGC BGC n/a n/a
3 1FAE - GLC GLC n/a n/a
4 1FBW - GLC GLC GLC n/a n/a
5 1FCE - MGL SGC BGC BGC n/a n/a
6 2QNO - SGC BGC SGC BGC SGC BGC SGC BGC SGC n/a n/a
7 1F9D - GLC GLC GLC GLC n/a n/a
8 1G9J - SGC BGC SGC BGC SGC BGC SGC BGC n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1FBO - GLO GLC n/a n/a
2 1F9O - V3P BGC BGC n/a n/a
3 1FAE - GLC GLC n/a n/a
4 1FBW - GLC GLC GLC n/a n/a
5 1FCE - MGL SGC BGC BGC n/a n/a
6 2QNO - SGC BGC SGC BGC SGC BGC SGC BGC SGC n/a n/a
7 1F9D - GLC GLC GLC GLC n/a n/a
8 1G9J - SGC BGC SGC BGC SGC BGC SGC BGC n/a n/a
9 5YJ6 - 33O C26 H54 O14 C(COCCOCCO....
10 1L2A - BGC BGC BGC BGC BGC BGC n/a n/a
11 1L1Y - BGC BGC n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 1FBO - GLO GLC n/a n/a
2 1F9O - V3P BGC BGC n/a n/a
3 1FAE - GLC GLC n/a n/a
4 1FBW - GLC GLC GLC n/a n/a
5 1FCE - MGL SGC BGC BGC n/a n/a
6 2QNO - SGC BGC SGC BGC SGC BGC SGC BGC SGC n/a n/a
7 1F9D - GLC GLC GLC GLC n/a n/a
8 1G9J - SGC BGC SGC BGC SGC BGC SGC BGC n/a n/a
9 4XWM - BGC BGC n/a n/a
10 4FUS - BGC BGC n/a n/a
11 5YJ6 - 33O C26 H54 O14 C(COCCOCCO....
12 1L2A - BGC BGC BGC BGC BGC BGC n/a n/a
13 1L1Y - BGC BGC n/a n/a
14 4JJJ - BGC BGC BGC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SGC BGC SGC BGC SGC BGC SGC BGC; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 SGC BGC SGC BGC SGC BGC SGC BGC 1 1
2 SGC BGC SGC BGC SGC BGC SGC BGC SGC 0.760563 1
3 SGC BGC 0.672131 0.972222
4 MGL SGC SGC GLC 0.653333 0.947368
5 MGL SGC BGC BGC 0.653333 0.947368
6 GTM BGC BGC 0.643836 0.947368
7 SGC SGC BGC 0.630769 0.972222
8 GS1 SGC BGC SGC 0.575 1
9 V3P BGC BGC 0.534884 0.837209
10 GTM BGC BGC GDA 0.53012 0.765957
11 MA3 SGC SSG SSG BGC 0.520548 0.947368
12 GTM SGC SGC BGC 0.520548 0.947368
13 MA1 GLC 0.464789 0.944444
14 SSG SGC SSG GLC 0.44 0.944444
15 MAN BMA BMA BMA BMA BMA BMA 0.438356 0.916667
16 GLC GLC GLC GLC BGC GLC GLC 0.438356 0.916667
17 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.438356 0.916667
18 U2A BGC 0.432432 0.947368
19 BGC GAL GLA 0.428571 0.916667
20 Z4R MAN 0.407895 0.947368
21 BGC BGC BGC BGC BGC BGC BGC BGC 0.407407 0.916667
Similar Ligands (3D)
Ligand no: 1; Ligand: SGC BGC SGC BGC SGC BGC SGC BGC; 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 : 1G9J; Ligand: SGC BGC SGC BGC SGC BGC SGC 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: 1g9j.bio1) has 62 residues
No: Leader PDB Ligand Sequence Similarity
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