Receptor
PDB id Resolution Class Description Source Keywords
3B00 1.74 Å EC: 3.2.1.39 CRYSTAL STRUCTURE OF THE LAMINARINASE CATALYTIC DOMAIN FROM MARITIMA MSB8 IN COMPLEX WITH CETYLTRIMETHYLAMMONIUM BROMID THERMOTOGA MARITIMA BETA-JELLY ROLL FOLD GLYCOSYL HYDROLASE FAMILY 16 LAMINARIENDO-13-BETA-GLUCANASE HYDROLASE
Ref.: CRYSTAL STRUCTURES OF THE LAMINARINASE CATALYTIC DO THERMOTOGA MARITIMA MSB8 IN COMPLEX WITH INHIBITORS ESSENTIAL RESIDUES FOR BETA-1,3 AND BETA-1,4 GLUCAN SELECTION. J.BIOL.CHEM. V. 286 45030 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
16A A:300;
B:300;
D:300;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
284.543 C19 H42 N CCCCC...
CA A:301;
B:301;
C:301;
D:301;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B00 1.74 Å EC: 3.2.1.39 CRYSTAL STRUCTURE OF THE LAMINARINASE CATALYTIC DOMAIN FROM MARITIMA MSB8 IN COMPLEX WITH CETYLTRIMETHYLAMMONIUM BROMID THERMOTOGA MARITIMA BETA-JELLY ROLL FOLD GLYCOSYL HYDROLASE FAMILY 16 LAMINARIENDO-13-BETA-GLUCANASE HYDROLASE
Ref.: CRYSTAL STRUCTURES OF THE LAMINARINASE CATALYTIC DO THERMOTOGA MARITIMA MSB8 IN COMPLEX WITH INHIBITORS ESSENTIAL RESIDUES FOR BETA-1,3 AND BETA-1,4 GLUCAN SELECTION. J.BIOL.CHEM. V. 286 45030 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3B00 - 16A C19 H42 N CCCCCCCCCC....
2 3AZZ - LGC C6 H10 O6 C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3B00 - 16A C19 H42 N CCCCCCCCCC....
2 3AZZ - LGC C6 H10 O6 C([C@@H]1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3B00 - 16A C19 H42 N CCCCCCCCCC....
2 3AZZ - LGC C6 H10 O6 C([C@@H]1[....
3 6M6P Kd = 28.7 uM GLC BGC BGC BGC n/a n/a
4 4BPZ - GLC BGC BGC n/a n/a
5 4BOW - GLC BGC BGC n/a n/a
6 4CTE - GS1 GS1 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 16A; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 16A 1 1
2 DME 0.714286 0.933333
3 10A 0.592593 1
4 DET 0.571429 0.756757
5 LDA 0.571429 0.756757
6 DDQ 0.571429 0.756757
7 D9G 0.457143 0.805556
8 XA7 0.428571 0.931035
9 ZWI 0.4 0.604167
Similar Ligands (3D)
Ligand no: 1; Ligand: 16A; Similar ligands found: 1
No: Ligand Similarity coefficient
1 PLM 0.9171
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B00; Ligand: 16A; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3b00.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5NBP BGC BGC BGC 41.1765
Pocket No.: 2; Query (leader) PDB : 3B00; Ligand: 16A; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3b00.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5NBP BGC BGC BGC 41.1765
Pocket No.: 3; Query (leader) PDB : 3B00; Ligand: 16A; Similar sites found with APoc: 2
This union binding pocket(no: 3) in the query (biounit: 3b00.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3WDX GLC BGC BGC 10.2941
2 5NBP BGC BGC BGC 41.1765
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