Receptor
PDB id Resolution Class Description Source Keywords
5YJ6 1.43 Å EC: 3.2.1.4 THE EXOGLUCANASE CELS FROM CLOSTRIDIUM THERMOCELLUM RUMINICLOSTRIDIUM THERMOCELLUM DSM 131ORGANISM_COMMON: CLOSTRIDIUM THERMOCELLUM DSM 1313 ACTIVITY CELLULOSOME EXOCELLULASE SUBSTRATE SPECIFICITY
Ref.: DETERMINATION OF THE NATIVE FEATURES OF THE EXOGLUC CEL48S FROM CLOSTRIDIUM THERMOCELLUM BIOTECHNOL BIOFUELS V. 11 6 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
33O A:801;
 Valid;
 none;
 submit data
590.699 C26 H54 O14 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5YJ6 1.43 Å EC: 3.2.1.4 THE EXOGLUCANASE CELS FROM CLOSTRIDIUM THERMOCELLUM RUMINICLOSTRIDIUM THERMOCELLUM DSM 131ORGANISM_COMMON: CLOSTRIDIUM THERMOCELLUM DSM 1313 ACTIVITY CELLULOSOME EXOCELLULASE SUBSTRATE SPECIFICITY
Ref.: DETERMINATION OF THE NATIVE FEATURES OF THE EXOGLUC CEL48S FROM CLOSTRIDIUM THERMOCELLUM BIOTECHNOL BIOFUELS V. 11 6 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 5YJ6 - 33O C26 H54 O14 C(COCCOCCO....
2 1L2A - BGC BGC BGC BGC BGC BGC n/a n/a
3 1L1Y - BGC 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: 33O; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 PE3 1 1
2 12P 1 1
3 P6G 1 1
4 P33 1 1
5 PE8 1 1
6 2PE 1 1
7 33O 1 1
8 PG4 1 0.956522
9 1PE 1 1
10 XPE 1 1
11 PGE 0.933333 0.956522
12 PEG 0.6875 0.913043
13 7PG 0.681818 0.814815
14 PE4 0.681818 0.814815
15 TOE 0.681818 0.777778
16 ETE 0.681818 0.777778
17 PE5 0.681818 0.814815
18 PE7 0.681818 0.958333
19 7PE 0.681818 0.814815
20 P15 0.681818 0.814815
21 PEU 0.681818 0.814815
22 AE4 0.681818 0.814815
23 FWN 0.681818 0.777778
24 1PG 0.681818 0.814815
25 P4K 0.681818 0.814815
26 15P 0.681818 0.814815
27 AE3 0.636364 0.740741
28 PG0 0.590909 0.740741
29 P4C 0.576923 0.916667
30 OP2 0.555556 0.92
31 TEG 0.518519 0.88
32 32M 0.483871 0.785714
33 C10 0.483871 0.785714
34 N8E 0.483871 0.785714
35 CE9 0.483871 0.785714
36 C8E 0.483871 0.785714
37 CE1 0.483871 0.785714
38 ETX 0.428571 0.62963
Similar Ligands (3D)
Ligand no: 1; Ligand: 33O; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5YJ6; Ligand: 33O; 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: 5yj6.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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