Receptor
PDB id Resolution Class Description Source Keywords
5NLO 1.33 Å EC: 1.-.-.- AUXILIARY ACTIVITY 9 LENTINUS SIMILIS ENZYME OXIDOREDUCTASE
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:308;
A:311;
A:313;
A:307;
A:312;
A:306;
A:310;
A:305;
A:309;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
NAG A:303;
A:304;
A:302;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
CU A:301;
 Part of Protein;
 none;
 submit data
63.546 Cu [Cu+2...
XYP XYP XYP XYP XYP B:1;
 Valid;
 none;
 submit data
678.59 n/a O(C1C...
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: XYP XYP XYP XYP XYP; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP XYP XYP XYP XYP 1 1
2 XYP XYP XYP XYP XYP XYP XYP 1 1
3 XYP XYP XYP XYP XYP 1 1
4 XYS XYS XYS 0.791667 0.969697
5 XYP XYP XYP AHR XYP 0.636364 0.888889
6 XYP XYP XYP XYP 0.622642 0.941176
7 XYP XYP AHR XYP 0.590909 0.888889
8 XYP XYP XYP AHR 0.575758 0.888889
9 XYS AHR XYP XYP XYP 0.560606 0.888889
10 XYP XYP XYP 0.559322 0.969697
11 XYS XYS 0.511111 0.939394
12 XYP TRS XYP 0.508197 0.711111
13 XYP XYP GCV XYP 0.506494 0.888889
14 XYS AZI XYS 0.5 0.653061
15 XYP XYP XYP GCV 0.493506 0.888889
16 XYP XYP 0.490566 0.911765
17 XYS XYS AHR 0.484848 0.888889
18 XYP XYP AHR 0.484848 0.888889
19 XYS NPO XYS 0.455882 0.615385
20 XYP XIF 0.438596 0.659574
21 XYP XDN 0.438596 0.704545
22 XYP XYP GCV 0.415584 0.888889
Similar Ligands (3D)
Ligand no: 1; Ligand: XYP XYP XYP XYP XYP; 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 : 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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