Receptor
PDB id Resolution Class Description Source Keywords
5AEE 1.85 Å EC: 3.2.1.20 A BACTERIAL PROTEIN STRUCTURE IN GLYCOSIDE HYDROLASE FAMILY ESCHERICHIA COLI HYDROLASE GH31 ALPHA-SULFOQUINOVOSIDASE
Ref.: YIHQ IS A SULFOQUINOVOSIDASE THAT CLEAVES SULFOQUIN DIACYLGLYCERIDE SULFOLIPIDS. NAT.CHEM.BIOL. V. 12 215 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1679;
B:1678;
A:1680;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
MPD B:1679;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@@...
CL B:1681;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
NSQ A:1681;
B:1680;
 Valid;
Valid;
 none;
none;
 submit data
365.313 C12 H15 N O10 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AEE 1.85 Å EC: 3.2.1.20 A BACTERIAL PROTEIN STRUCTURE IN GLYCOSIDE HYDROLASE FAMILY ESCHERICHIA COLI HYDROLASE GH31 ALPHA-SULFOQUINOVOSIDASE
Ref.: YIHQ IS A SULFOQUINOVOSIDASE THAT CLEAVES SULFOQUIN DIACYLGLYCERIDE SULFOLIPIDS. NAT.CHEM.BIOL. V. 12 215 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 5AEE - NSQ C12 H15 N O10 S c1cc(ccc1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5AEE - NSQ C12 H15 N O10 S c1cc(ccc1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5AEE - NSQ C12 H15 N O10 S c1cc(ccc1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NSQ; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 NSQ 1 1
2 GLA NPO 0.706897 0.731343
3 PNW 0.706897 0.731343
4 147 0.706897 0.731343
5 PNA 0.706897 0.731343
6 PNG 0.706897 0.731343
7 NBZ GLA 0.706897 0.731343
8 MBE 0.706897 0.731343
9 KHP 0.655172 0.681159
10 NGB 0.577465 0.710145
11 JFZ 0.564516 0.666667
12 NPJ 0.555556 0.710145
13 RCB 0.540541 0.710145
14 XTG 0.539474 0.71831
15 C3G 0.530303 0.681818
16 PNJ 0.5 0.680556
17 GAA 0.471429 0.720588
18 6ZC 0.466667 0.657895
19 LEC 0.466667 0.657895
20 A2G NPO GAL 0.445783 0.641026
21 3XN 0.440476 0.620253
22 LAM 0.402174 0.704225
Similar Ligands (3D)
Ligand no: 1; Ligand: NSQ; Similar ligands found: 2
No: Ligand Similarity coefficient
1 78Z 0.8847
2 GAT 0.8707
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AEE; Ligand: NSQ; 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: 5aee.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5AEE; Ligand: NSQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5aee.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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