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(C1O...
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 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; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 TM6 1 1
2 BGC SGC BGC SGC BGC SGC BGC SGC 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 MGL SGC GLC GLC 0.653333 0.947368
9 BGC BGC SGC MGL 0.653333 0.947368
10 GTM BGC BGC 0.643836 0.947368
11 SGC SGC BGC 0.630769 0.972222
12 SGC BGC SGC GS1 0.575 1
13 GTM BGC BGC GDA 0.548781 0.755556
14 BGC BGC SSG PIH 0.534884 0.837209
15 BGC SGC SGC GTM 0.520548 0.947368
16 BGC SSG SSG SGC MA3 0.520548 0.947368
17 GLC SSG SGC SGC MA3 0.520548 0.947368
18 1FT 0.506667 0.782609
19 GLC MA1 0.464789 0.944444
20 CBK 0.463768 0.916667
21 GAL BGC 0.463768 0.916667
22 BMA GAL 0.463768 0.916667
23 MAL MAL 0.463768 0.891892
24 BGC GAL 0.463768 0.916667
25 GAL GLC 0.463768 0.916667
26 BGC GLC 0.463768 0.916667
27 CBI 0.463768 0.916667
28 GLA GLA 0.463768 0.916667
29 GLC GAL 0.463768 0.916667
30 LAT 0.463768 0.916667
31 LBT 0.463768 0.916667
32 GLA GAL 0.463768 0.916667
33 MAB 0.463768 0.916667
34 BMA BMA 0.463768 0.916667
35 BGC BMA 0.463768 0.916667
36 N9S 0.463768 0.916667
37 MAL 0.463768 0.916667
38 B2G 0.463768 0.916667
39 GLC BGC 0.463768 0.916667
40 GLC SSG SSG SGC 0.44 0.944444
41 B4G 0.438356 0.916667
42 GLC BGC BGC BGC BGC BGC 0.438356 0.916667
43 DXI 0.438356 0.916667
44 GLA GAL GLC 0.438356 0.916667
45 CTT 0.438356 0.916667
46 CE5 0.438356 0.916667
47 BGC GLC GLC GLC GLC GLC GLC 0.438356 0.916667
48 CEX 0.438356 0.916667
49 CTR 0.438356 0.916667
50 MAN BMA BMA BMA BMA 0.438356 0.916667
51 CE6 0.438356 0.916667
52 BGC GLC GLC 0.438356 0.916667
53 BGC GLC GLC GLC GLC 0.438356 0.916667
54 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.438356 0.916667
55 MAN MAN BMA BMA BMA BMA 0.438356 0.916667
56 GLC GLC GLC GLC GLC GLC GLC 0.438356 0.916667
57 GLC GAL GAL 0.438356 0.916667
58 GAL GAL GAL 0.438356 0.916667
59 BGC BGC BGC BGC BGC BGC 0.438356 0.916667
60 BMA MAN BMA 0.438356 0.916667
61 BMA BMA BMA BMA BMA 0.438356 0.916667
62 GLC GLC GLC GLC GLC GLC GLC GLC 0.438356 0.916667
63 BGC BGC BGC GLC 0.438356 0.916667
64 GLC BGC GLC 0.438356 0.916667
65 GLC BGC BGC BGC BGC 0.438356 0.916667
66 CE8 0.438356 0.916667
67 MT7 0.438356 0.916667
68 MAN BMA BMA 0.438356 0.916667
69 CT3 0.438356 0.916667
70 GLC GLC BGC GLC GLC GLC GLC 0.438356 0.916667
71 CEY 0.438356 0.916667
72 GLC BGC BGC 0.438356 0.916667
73 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.438356 0.916667
74 MLR 0.438356 0.916667
75 BMA BMA BMA BMA BMA BMA 0.438356 0.916667
76 GLC GLC BGC 0.438356 0.916667
77 BMA BMA BMA 0.438356 0.916667
78 MTT 0.438356 0.916667
79 GLC GLC GLC GLC GLC 0.438356 0.916667
80 BGC GLC GLC GLC 0.438356 0.916667
81 SMD 0.432432 0.947368
82 GLA GAL GAL 0.428571 0.916667
83 GLA GAL BGC 0.428571 0.916667
84 MAN BMA BMA BMA BMA BMA 0.415584 0.891892
85 BMA BMA BMA BMA BMA BMA MAN 0.415584 0.891892
86 WZ1 0.407895 0.947368
87 BGC BGC BGC BGC 0.407407 0.916667
88 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: 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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