Receptor
PDB id Resolution Class Description Source Keywords
1FCE 2 Å EC: 3.2.1.4 PROCESSIVE ENDOCELLULASE CELF OF CLOSTRIDIUM CELLULOLYTICUM CLOSTRIDIUM CELLULOLYTICUM CELLULASE DEGRADATION FAMILY 48 THIOOLIGOSACCHARIDE INHIBIPROCESSIVE ENDO ACTION HYDROLASE
Ref.: THE CRYSTAL STRUCTURE OF THE PROCESSIVE ENDOCELLULA OF CLOSTRIDIUM CELLULOLYTICUM IN COMPLEX WITH A THIOOLIGOSACCHARIDE INHIBITOR AT 2.0 A RESOLUTION. EMBO J. V. 17 5551 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:2000;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
MGL SGC BGC BGC C:1;
B:1;
 Valid;
Valid;
 none;
none;
 submit data
696.673 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: MGL SGC BGC BGC; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 MGL SGC BGC BGC 1 1
2 GTM BGC BGC 0.876923 1
3 MGL SGC SGC GLC 0.774648 1
4 GTM BGC BGC GDA 0.675325 0.808511
5 MGL GAL 0.666667 0.921053
6 SGC BGC SGC BGC SGC BGC SGC BGC 0.653333 0.947368
7 V3P BGC BGC 0.576471 0.8
8 SGC BGC SGC BGC SGC BGC SGC BGC SGC 0.567901 0.947368
9 GS1 SGC BGC SGC 0.560976 0.947368
10 MA3 SGC SSG SSG BGC 0.547945 1
11 GTM SGC SGC BGC 0.547945 1
12 BGC GLA GAL 0.5 0.868421
13 MGL SGC 0.493151 1
14 MA3 MA2 0.493151 0.9
15 10M 0.46988 0.804348
16 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.465753 0.868421
17 GLC GLC GLC GLC BGC GLC GLC 0.465753 0.868421
18 MAN BMA BMA BMA BMA BMA BMA 0.465753 0.868421
19 MBG A2G 0.4625 0.7
20 MBG GLA 0.457143 0.921053
21 GLC EDO GLC 0.453333 0.825
22 GLC NBU GAL GLA 0.45 0.790698
23 BGC 5VQ GAL GLA 0.448718 0.829268
24 BGC XGP 0.441558 0.702128
25 U2A BGC 0.44 1
26 G2I 0.439024 0.6875
27 G3I 0.439024 0.6875
28 MBG GAL 0.438356 0.921053
29 BGC BGC BGC BGC BGC BGC BGC BGC 0.432099 0.868421
30 MAN BMA BMA 0.43038 0.825
31 G2F SHG BGC BGC 0.43038 0.785714
32 6UZ 0.423529 0.75
33 DMU 0.421687 0.73913
34 UMQ 0.421687 0.73913
35 LMU 0.421687 0.73913
36 BGC OXZ BGC 0.421687 0.622642
37 LMT 0.421687 0.73913
38 BGC GAL GLA 0.417722 0.868421
39 Z4R MAN 0.415584 1
40 GYP 0.415385 0.842105
41 AMG 0.415385 0.842105
42 MBG 0.415385 0.842105
43 MMA 0.415385 0.842105
44 G2F BGC BGC BGC BGC BGC 0.414634 0.767442
45 XYS GLC GLC 0.411765 0.846154
46 FRU BGC BGC BGC 0.409639 0.767442
47 BQZ 0.405797 0.789474
48 SOR GLC GLC 0.4 0.846154
49 GPM GLC 0.4 0.6875
Similar Ligands (3D)
Ligand no: 1; Ligand: MGL SGC BGC BGC; Similar ligands found: 4
No: Ligand Similarity coefficient
1 MGL SGC GLC GLC 0.9793
2 BGC BGC BGC BGC 0.9414
3 GLC BGC BGC BGC 0.8720
4 BMA BMA BMA BMA 0.8614
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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