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 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC SGC BGC SGC BGC SGC BGC SGC A:630;
Valid;
none;
submit data
1379.41 n/a S(C1C...
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-]
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 40 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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 38 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 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 29 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 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 - CBK C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC SGC BGC SGC BGC SGC BGC SGC; Similar ligands found: 85
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC SGC BGC SGC BGC SGC BGC SGC 1 1
2 TM6 1 1
3 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.760563 1
4 TM5 0.746479 1
5 GLC SGC 0.672131 0.972222
6 TCB 0.672131 0.972222
7 GLC SGC SGC MGL 0.653333 0.947368
8 BGC BGC SGC MGL 0.653333 0.947368
9 MGL SGC GLC GLC 0.653333 0.947368
10 MGL SGC BGC BGC 0.653333 0.947368
11 GTM BGC BGC 0.643836 0.947368
12 SGC SGC BGC 0.630769 0.972222
13 GS1 GLC GS1 0.630769 0.972222
14 SGC BGC SGC GS1 0.575 1
15 BGC BGC SSG PIH 0.534884 0.837209
16 GTM BGC BGC GDA 0.53012 0.765957
17 GLC SSG SGC SGC MA3 0.520548 0.947368
18 BGC SSG SSG SGC MA3 0.520548 0.947368
19 BGC SGC SGC GTM 0.520548 0.947368
20 1FT 0.506667 0.782609
21 GLC MA1 0.464789 0.944444
22 LBT 0.463768 0.916667
23 MAL 0.463768 0.916667
24 GLA GAL 0.463768 0.916667
25 B2G 0.463768 0.916667
26 BGC BMA 0.463768 0.916667
27 BMA GAL 0.463768 0.916667
28 MAB 0.463768 0.916667
29 GAL BGC 0.463768 0.916667
30 BGC GAL 0.463768 0.916667
31 GLC GAL 0.463768 0.916667
32 N9S 0.463768 0.916667
33 CBI 0.463768 0.916667
34 GLA GLA 0.463768 0.916667
35 LAT 0.463768 0.916667
36 CBK 0.463768 0.916667
37 GLC SSG SSG SGC 0.44 0.944444
38 BGC GLC GLC GLC 0.438356 0.916667
39 GLC GLC BGC 0.438356 0.916667
40 MAN BMA BMA BMA BMA BMA 0.438356 0.916667
41 BGC BGC BGC BGC BGC BGC 0.438356 0.916667
42 CTT 0.438356 0.916667
43 BGC BGC BGC BGC BGC 0.438356 0.916667
44 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.438356 0.916667
45 CT3 0.438356 0.916667
46 MT7 0.438356 0.916667
47 CE6 0.438356 0.916667
48 GLC BGC BGC 0.438356 0.916667
49 B4G 0.438356 0.916667
50 GLA GAL GLC 0.438356 0.916667
51 CEY 0.438356 0.916667
52 GLA GAL BGC 0.438356 0.916667
53 BMA MAN BMA 0.438356 0.916667
54 MTT 0.438356 0.916667
55 CEX 0.438356 0.916667
56 GLC GLC GLC GLC GLC 0.438356 0.916667
57 DXI 0.438356 0.916667
58 GLC BGC GLC 0.438356 0.916667
59 CE5 0.438356 0.916667
60 BGC BGC BGC BGC 0.438356 0.916667
61 BGC GLC GLC GLC GLC GLC GLC 0.438356 0.916667
62 GAL GAL GAL 0.438356 0.916667
63 CE8 0.438356 0.916667
64 BGC GLC GLC GLC GLC 0.438356 0.916667
65 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.438356 0.916667
66 BMA BMA BMA 0.438356 0.916667
67 CTR 0.438356 0.916667
68 GLC GAL GAL 0.438356 0.916667
69 GLC BGC BGC BGC BGC BGC 0.438356 0.916667
70 BGC BGC BGC 0.438356 0.916667
71 GLC BGC BGC BGC BGC 0.438356 0.916667
72 BGC BGC GLC 0.438356 0.916667
73 BGC GLC GLC 0.438356 0.916667
74 BMA BMA BMA BMA BMA BMA 0.438356 0.916667
75 MLR 0.438356 0.916667
76 MAN BMA BMA 0.438356 0.916667
77 BGC BGC BGC GLC 0.438356 0.916667
78 GLC BGC BGC BGC 0.438356 0.916667
79 MAN BMA BMA BMA BMA 0.438356 0.916667
80 BMA BMA BMA BMA BMA 0.438356 0.916667
81 MAN MAN BMA BMA BMA BMA 0.438356 0.916667
82 SMD 0.432432 0.947368
83 GLA GAL GAL 0.428571 0.916667
84 WZ1 0.407895 0.947368
85 BGC BGC BGC BGC BGC BGC BGC BGC 0.407407 0.916667
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 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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