Receptor
PDB id Resolution Class Description Source Keywords
5NKW 1.48 Å EC: 1.-.-.- X-RAY CRYSTAL STRUCTURE OF AN AA9 LPMO LENTINUS SIMILIS ENZYME UNKNOWN FUNCTION
Ref.: STRUCTURAL AND ELECTRONIC DETERMINANTS OF LYTIC POLYSACCHARIDE MONOOXYGENASE REACTIVITY ON POLYSACC SUBSTRATES. NAT COMMUN V. 8 1064 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:315;
A:311;
A:307;
A:313;
A:303;
A:312;
A:306;
A:314;
A:304;
A:319;
A:308;
A:318;
A:317;
A:310;
A:305;
A:316;
A:309;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
BMA BMA BMA A:331;
Valid;
none;
submit data
n/a n/a
NAG A:302;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
BGC BGC BMA BGC BGC BMA BGC A:330;
Valid;
none;
submit data
n/a n/a
BMA BGC BMA BGC BGC BMA BGC B:1;
Valid;
none;
submit data
n/a n/a
CU A:301;
Part of Protein;
none;
submit data
63.546 Cu [Cu+2...
BMA BMA BGC C:1;
Valid;
none;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ACI 1.75 Å EC: 1.-.-.- X-RAY STRUCTURE OF LPMO LENTINUS SIMILIS OXIDOREDUCTASE MONOOXYGENASE
Ref.: THE MOLECULAR BASIS OF POLYSACCHARIDE CLEAVAGE BY L POLYSACCHARIDE MONOOXYGENASES. NAT. CHEM. BIOL. V. 12 298 2016
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 5NLS - BGC BGC BGC BGC BGC n/a n/a
2 5NLP - XYS XYP n/a n/a
3 5NKW - BMA BMA BMA n/a n/a
4 5ACF - BGC BGC BGC n/a n/a
5 5N05 - BGC BGC BGC BGC BGC BGC n/a n/a
6 5NLR - BGC BGC BGC BGC n/a n/a
7 5ACI Kd = 3.7 uM BGC BGC BGC BGC BGC BGC n/a n/a
8 5NLO - XYP XYP XYP XYP XYP n/a n/a
9 5NLN - XYP XYP XYP XYP XYP n/a n/a
10 5ACJ - BGC BGC BGC n/a n/a
11 5NLQ - XYP C5 H10 O5 C1[C@H]([C....
12 6YDG - BGC BGC BGC BGC n/a n/a
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 5NLS - BGC BGC BGC BGC BGC n/a n/a
2 5NLP - XYS XYP n/a n/a
3 5NKW - BMA BMA BMA n/a n/a
4 5ACF - BGC BGC BGC n/a n/a
5 5N05 - BGC BGC BGC BGC BGC BGC n/a n/a
6 5NLR - BGC BGC BGC BGC n/a n/a
7 5ACI Kd = 3.7 uM BGC BGC BGC BGC BGC BGC n/a n/a
8 5NLO - XYP XYP XYP XYP XYP n/a n/a
9 5NLN - XYP XYP XYP XYP XYP n/a n/a
10 5ACJ - BGC BGC BGC n/a n/a
11 5NLQ - XYP C5 H10 O5 C1[C@H]([C....
12 6YDG - BGC BGC BGC BGC 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 225 families.
1 5NLS - BGC BGC BGC BGC BGC n/a n/a
2 5NLP - XYS XYP n/a n/a
3 5NKW - BMA BMA BMA n/a n/a
4 5ACF - BGC BGC BGC n/a n/a
5 5N05 - BGC BGC BGC BGC BGC BGC n/a n/a
6 5NLR - BGC BGC BGC BGC n/a n/a
7 5ACI Kd = 3.7 uM BGC BGC BGC BGC BGC BGC n/a n/a
8 5NLO - XYP XYP XYP XYP XYP n/a n/a
9 5NLN - XYP XYP XYP XYP XYP n/a n/a
10 5ACJ - BGC BGC BGC n/a n/a
11 5NLQ - XYP C5 H10 O5 C1[C@H]([C....
12 6YDG - BGC BGC BGC BGC n/a n/a
13 6YDE - BGC BGC BGC BGC BGC BGC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BMA BMA BMA; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: BGC BGC BMA BGC BGC BMA BGC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 3; Ligand: BMA BGC BMA BGC BGC BMA BGC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 4; Ligand: BMA BMA BGC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: BMA BMA BMA; Similar ligands found: 15
No: Ligand Similarity coefficient
1 BMA BMA BMA 1.0000
2 MAN BMA BMA 0.9716
3 GCU MAV MAW 0.9466
4 BGC BGC BGC 0.9306
5 BGC OXZ BGC 0.9304
6 BMA BMA BGC 0.9252
7 G2I 0.9233
8 GLC BGC BGC 0.9188
9 GCS GCS GCS 0.9140
10 GTM BGC BGC 0.9006
11 GLC SHD Z6H 0.8986
12 GLC GLC GLC 0.8877
13 LGU MAV BEM 0.8850
14 SGC SGC BGC 0.8818
15 GS1 GLC GS1 0.8764
Ligand no: 2; Ligand: BGC BGC BMA BGC BGC BMA BGC; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 3; Ligand: BMA BGC BMA BGC BGC BMA BGC; Similar ligands found: 1
No: Ligand Similarity coefficient
1 BMA BGC BMA BGC BGC BMA BGC 1.0000
Ligand no: 4; Ligand: BMA BMA BGC; Similar ligands found: 12
No: Ligand Similarity coefficient
1 BMA BMA BGC 1.0000
2 GLC BGC BGC 0.9455
3 BGC BGC BGC 0.9426
4 MAN BMA BMA 0.9359
5 GCS GCS GCS 0.9304
6 BMA BMA BMA 0.9252
7 GCU MAV MAW 0.9231
8 G2I 0.9067
9 GTM BGC BGC 0.9027
10 BGC OXZ BGC 0.8985
11 GLC SHD Z6H 0.8831
12 GS1 GLC GS1 0.8806
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ACI; Ligand: BGC BGC BGC BGC BGC 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: 5aci.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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