Receptor
PDB id Resolution Class Description Source Keywords
3HLX 1.3 Å EC: 1.3.3.11 CRYSTAL STRUCTURE OF PQQC ACTIVE SITE MUTANT Y175F IN COMPLE KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIAORGANISM_TAXID: 272620 PQQC PQQ BIOSYNTHESIS OXIDASE COMPLEX ALL HELICAL OXIDO
Ref.: STRUCTURAL STUDIES OF MUTANT FORMS OF THE PQQ-FORMI PQQC IN THE PRESENCE OF PRODUCT AND SUBSTRATE PROTEINS V. 78 2554 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:261;
D:261;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
GOL A:259;
A:260;
D:259;
D:260;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
PQQ A:500;
D:500;
 Valid;
Valid;
 none;
none;
 submit data
330.206 C14 H6 N2 O8 c1c2c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HLX 1.3 Å EC: 1.3.3.11 CRYSTAL STRUCTURE OF PQQC ACTIVE SITE MUTANT Y175F IN COMPLE KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIAORGANISM_TAXID: 272620 PQQC PQQ BIOSYNTHESIS OXIDASE COMPLEX ALL HELICAL OXIDO
Ref.: STRUCTURAL STUDIES OF MUTANT FORMS OF THE PQQ-FORMI PQQC IN THE PRESENCE OF PRODUCT AND SUBSTRATE PROTEINS V. 78 2554 2010
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HNH - AHQ C14 H14 N2 O8 C1c2c(c3c(....
2 3HML - PQQ C14 H6 N2 O8 c1c2c([nH]....
3 1OTW - PQQ C14 H6 N2 O8 c1c2c([nH]....
4 3HLX - PQQ C14 H6 N2 O8 c1c2c([nH]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HNH - AHQ C14 H14 N2 O8 C1c2c(c3c(....
2 3HML - PQQ C14 H6 N2 O8 c1c2c([nH]....
3 1OTW - PQQ C14 H6 N2 O8 c1c2c([nH]....
4 3HLX - PQQ C14 H6 N2 O8 c1c2c([nH]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HNH - AHQ C14 H14 N2 O8 C1c2c(c3c(....
2 3HML - PQQ C14 H6 N2 O8 c1c2c([nH]....
3 1OTW - PQQ C14 H6 N2 O8 c1c2c([nH]....
4 3HLX - PQQ C14 H6 N2 O8 c1c2c([nH]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PQQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PQQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PQQ; Similar ligands found: 27
No: Ligand Similarity coefficient
1 AHQ 0.9834
2 REF 0.9063
3 UCM 0.9044
4 RHN 0.9020
5 ARH 0.8975
6 8SK 0.8901
7 IXM 0.8867
8 AZN 0.8851
9 465 0.8844
10 FXB 0.8836
11 IQA 0.8795
12 19E 0.8791
13 DFW 0.8769
14 M3F 0.8721
15 K2C 0.8720
16 NOM 0.8709
17 609 0.8699
18 UXH 0.8669
19 2AN 0.8667
20 AQN 0.8648
21 CLI 0.8625
22 9YE 0.8625
23 1TJ 0.8617
24 SAU 0.8577
25 2V4 0.8553
26 XP0 0.8551
27 DX2 0.8546
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HLX; Ligand: PQQ; 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: 3hlx.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3HLX; Ligand: PQQ; 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: 3hlx.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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