Receptor
PDB id Resolution Class Description Source Keywords
2D0V 2.49 Å EC: 1.1.99.8 CRYSTAL STRUCTURE OF METHANOL DEHYDROGENASE FROM HYPHOMICROBIUM DENITRIFICANS HYPHOMICROBIUM DENITRIFICANS ELECTRON TRANSFER OXIDOREDUCTASE CALCIUM BINDING METHANOL PQQ
Ref.: CRYSTAL STRUCTURES OF CYTOCHROME C(L) AND METHANOL DEHYDROGENASE FROM HYPHOMICROBIUM DENITRIFICANS: STRUCTURAL AND MECHANISTIC INSIGHTS INTO INTERACTIONS BETWEEN THE TWO PROTEINS BIOCHEMISTRY V. 45 3481 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:775;
D:775;
I:775;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
PQQ A:601;
D:601;
I:601;
 Valid;
Valid;
Valid;
 none;
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
2D0V 2.49 Å EC: 1.1.99.8 CRYSTAL STRUCTURE OF METHANOL DEHYDROGENASE FROM HYPHOMICROBIUM DENITRIFICANS HYPHOMICROBIUM DENITRIFICANS ELECTRON TRANSFER OXIDOREDUCTASE CALCIUM BINDING METHANOL PQQ
Ref.: CRYSTAL STRUCTURES OF CYTOCHROME C(L) AND METHANOL DEHYDROGENASE FROM HYPHOMICROBIUM DENITRIFICANS: STRUCTURAL AND MECHANISTIC INSIGHTS INTO INTERACTIONS BETWEEN THE TWO PROTEINS BIOCHEMISTRY V. 45 3481 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2D0V - PQQ C14 H6 N2 O8 c1c2c([nH]....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1G72 - PQQ C14 H6 N2 O8 c1c2c([nH]....
2 4AAH - PQQ C14 H6 N2 O8 c1c2c([nH]....
3 1W6S - PQQ C14 H6 N2 O8 c1c2c([nH]....
4 1H4I - PQQ C14 H6 N2 O8 c1c2c([nH]....
5 2D0V - PQQ C14 H6 N2 O8 c1c2c([nH]....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1G72 - PQQ C14 H6 N2 O8 c1c2c([nH]....
2 4AAH - PQQ C14 H6 N2 O8 c1c2c([nH]....
3 5XM3 - PQQ C14 H6 N2 O8 c1c2c([nH]....
4 1W6S - PQQ C14 H6 N2 O8 c1c2c([nH]....
5 1H4I - PQQ C14 H6 N2 O8 c1c2c([nH]....
6 2D0V - PQQ C14 H6 N2 O8 c1c2c([nH]....
7 1LRW - 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 : 2D0V; Ligand: PQQ; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2d0v.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1YIQ PQQ 48.5762
Pocket No.: 2; Query (leader) PDB : 2D0V; Ligand: PQQ; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2d0v.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1YIQ PQQ 48.5762
Pocket No.: 3; Query (leader) PDB : 2D0V; Ligand: PQQ; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 2d0v.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1YIQ PQQ 48.5762
Pocket No.: 4; Query (leader) PDB : 2D0V; 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: 4) in the query (biounit: 2d0v.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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