Receptor
PDB id Resolution Class Description Source Keywords
1F9O 2.5 Å EC: 3.2.1.4 CRYSTAL STRUCTURE OF THE CELLULASE CEL48F FROM C. CELLULOLYTICUM WITH THE THIOOLIGOSACCHARIDE INHIBITOR PIPS-I G3 CLOSTRIDIUM CELLULOLYTICUM CELLULASE THIOOLIGOSACCHARIDE PROTEIN-INHIBITOR COMPLEX HYDROLASE/HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF THE CELLULASE CEL48F IN COMPLEX WITH INHIBITORS AND SUBSTRATES GIVE INSIGHTS INTO ITS PROCESSIVE ACTION BIOCHEMISTRY V. 39 11238 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC BGC SSG PIH A:2094;
A:2100;
Valid;
Valid;
none;
none;
submit data
738.566 n/a Ic1cc...
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 BGC SSG PIH; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC SSG PIH 1 1
2 GTM BGC BGC 0.604938 0.8
3 BGC BGC SGC MGL 0.576471 0.8
4 MGL SGC GLC GLC 0.576471 0.8
5 BGC SGC BGC SGC BGC SGC BGC SGC 0.534884 0.837209
6 TM6 0.534884 0.837209
7 TM5 0.505618 0.837209
8 GLC SGC SGC MGL 0.472527 0.8
9 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.467391 0.837209
10 SGC BGC SGC GS1 0.446809 0.837209
11 GTM BGC BGC GDA 0.442105 0.653846
12 10M 0.413043 0.692308
13 LAT GLA 0.410256 0.767442
14 MAL MAL 0.405063 0.75
15 LBT 0.405063 0.767442
16 BMA GAL 0.405063 0.767442
17 GLC BGC 0.405063 0.767442
18 B2G 0.405063 0.767442
19 LAT 0.405063 0.767442
20 MAL 0.405063 0.767442
21 BGC GLC 0.405063 0.767442
22 CBK 0.405063 0.767442
23 GAL GLC 0.405063 0.767442
24 MAB 0.405063 0.767442
25 GLA GAL 0.405063 0.767442
26 BMA BMA 0.405063 0.767442
27 GLC GAL 0.405063 0.767442
28 N9S 0.405063 0.767442
29 GLA GLA 0.405063 0.767442
30 CBI 0.405063 0.767442
31 BGC GAL 0.405063 0.767442
32 BGC BMA 0.405063 0.767442
33 GAL BGC 0.405063 0.767442
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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