Receptor
PDB id Resolution Class Description Source Keywords
2QNO 2 Å EC: 3.2.1.4 CRYSTAL STRUCTURE OF THE MUTANT E55Q OF THE CELLULASE CEL48F IN COMPLEX WITH A THIO-OLIGOSACCHARIDE CLOSTRIDIUM CELLULOLYTICUM CELLULASE THIO-OLIGOSACCHARIDE COMPLEX INACTIVE MUTANT GHFAMILY 48 ALPHA-ALPHA-SIX BARREL CARBOHYDRATE METABOLISMCELLULOSE DEGRADATION GLYCOSIDASE HYDROLASE POLYSACCHARIDE DEGRADATION
Ref.: STRUCTURES OF MUTANTS OF CELLULASE CEL48F OF CLOSTRIDIUM CELLULOLYTICUM IN COMPLEX WITH LONG HEMITHIOCELLOOLIGOSACCHARIDES GIVE RISE TO A NEW VIEW OF THE 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
BGC SGC BGC SGC BGC SGC BGC SGC SGC A:2100;
Valid;
none;
submit data
1557.62 n/a S(C1O...
CA A:2000;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
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 IN COMPLEX WITH A THIOOLIGOSACCHARIDE CLOSTRIDIUM CELLULOLYTICUM ALPHA-ALPHA-6-BARREL CELLULASE THIOOLIGOSACCHARIDE HYDROLASE
Ref.: STRUCTURES OF MUTANTS OF CELLULASE CEL48F OF CLOSTRIDIUM CELLULOLYTICUM IN COMPLEX WITH LONG HEMITHIOCELLOOLIGOSACCHARIDES GIVE RISE TO A NEW VIEW OF THE 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 39 families.
1 1FBO - GLC GLO n/a n/a
2 1F9O - BGC BGC SSG PIH n/a n/a
3 1FAE - GLC GLC n/a n/a
4 1FBW - GLC GLC GLC n/a n/a
5 1FCE - BGC BGC SGC MGL n/a n/a
6 2QNO - BGC SGC BGC SGC BGC SGC BGC SGC SGC n/a n/a
7 1F9D - GLC GLC GLC GLC n/a n/a
8 1G9J - BGC SGC BGC SGC BGC SGC BGC SGC n/a n/a
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 families.
1 1FBO - GLC GLO n/a n/a
2 1F9O - BGC BGC SSG PIH n/a n/a
3 1FAE - GLC GLC n/a n/a
4 1FBW - GLC GLC GLC n/a n/a
5 1FCE - BGC BGC SGC MGL n/a n/a
6 2QNO - BGC SGC BGC SGC BGC SGC BGC SGC SGC n/a n/a
7 1F9D - GLC GLC GLC GLC n/a n/a
8 1G9J - BGC SGC BGC SGC BGC SGC BGC SGC n/a n/a
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 1FBO - GLC GLO n/a n/a
2 1F9O - BGC BGC SSG PIH n/a n/a
3 1FAE - GLC GLC n/a n/a
4 1FBW - GLC GLC GLC n/a n/a
5 1FCE - BGC BGC SGC MGL n/a n/a
6 2QNO - BGC SGC BGC SGC BGC SGC BGC SGC SGC n/a n/a
7 1F9D - GLC GLC GLC GLC n/a n/a
8 1G9J - BGC SGC BGC SGC BGC SGC BGC SGC n/a n/a
9 4XWM - CBI C12 H22 O11 C([C@@H]1[....
10 4FUS - CBI C12 H22 O11 C([C@@H]1[....
11 1L2A - BGC BGC BGC BGC BGC BGC n/a n/a
12 1L1Y - BGC BGC n/a n/a
13 4JJJ - CBK C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC SGC BGC SGC BGC SGC BGC SGC SGC; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC SGC BGC SGC BGC SGC BGC SGC SGC 1 1
2 SGC BGC SGC GS1 0.767123 1
3 BGC SGC BGC SGC BGC SGC BGC SGC 0.760563 1
4 TM6 0.760563 1
5 TM5 0.5875 1
6 MGL SGC GLC GLC 0.567901 0.947368
7 BGC BGC SGC MGL 0.567901 0.947368
8 GTM BGC BGC 0.556962 0.947368
9 GTM BGC BGC GDA 0.529412 0.755556
10 GLC SGC SGC MGL 0.494118 0.947368
11 VAM 0.486486 0.947368
12 TCB 0.478873 0.972222
13 GLC SGC 0.478873 0.972222
14 BGC BGC SSG PIH 0.467391 0.837209
15 SGC SGC BGC 0.453333 0.972222
16 1FT 0.414634 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G9J; Ligand: BGC SGC BGC SGC BGC SGC BGC SGC; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 1g9j.bio1) has 62 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ITA AIC 0.03792 0.43635 1.70455
2 5VYH FOL 0.02006 0.43774 1.74927
3 1WU6 XYP XYP 0.004022 0.45909 2.27273
4 4XCB AKG 0.02707 0.43848 3.83142
5 1OPB RET 0.04557 0.40061 4.47761
6 5KJW 53C 0.008249 0.47319 5.15223
7 5F6U 5VK 0.009142 0.44739 6.36943
8 4WVW SLT 0.03701 0.42463 6.94444
9 3QRC SCR 0.03982 0.40345 9.55414
10 2HZQ STR 0.01067 0.4628 9.77011
11 1P0Z FLC 0.02779 0.43861 10.687
12 1H12 XYS 0.01606 0.41214 13.0864
13 1H12 XYP 0.01606 0.41214 13.0864
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