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
Ligand no: 1; Ligand: PQQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PQQ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HLX; Ligand: PQQ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3HLX; Ligand: PQQ; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 3hlx.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.03129 0.40863 None
2 3TL1 JRO 0.01151 0.42297 3.77358
3 4B1X LAB 0.006025 0.43256 4.65116
4 4A7W GTP 0.007325 0.44227 5
5 5L2J 6UL 0.03023 0.40371 5.10204
6 3RV5 DXC 0.0008326 0.5465 5.61798
7 1T0S BML 0.02654 0.40526 6.58915
8 1H0A I3P 0.01991 0.41422 7.59494
9 4RW3 PLM 0.02862 0.41395 7.75194
10 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 0.009357 0.41098 8.33333
11 4B1V LAB 0.01628 0.40668 9.375
12 5U98 1KX 0.03021 0.40061 10.8527
13 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 0.004833 0.42046 13
Feedback