Receptor
PDB id Resolution Class Description Source Keywords
5D2H 1.94 Å EC: 4.1.1.77 4-OXALOCROTONATE DECARBOXYLASE FROM PSEUDOMONAS PUTIDA G7 - WITH MAGNESIUM AND ALPHA-KETOGLUTARATE PSEUDOMONAS PUTIDA NAPHTHALENE DEGRADATION LYASE
Ref.: CRYSTAL STRUCTURES OF APO AND LIGANDED 4-OXALOCROTO DECARBOXYLASE UNCOVER A STRUCTURAL BASIS FOR THE METAL-ASSISTED DECARBOXYLATION OF A VINYLOGOUS BETA ACID. BIOCHEMISTRY V. 55 2632 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:304;
A:310;
A:303;
A:308;
A:307;
A:309;
A:311;
A:305;
A:306;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
CL A:312;
Invalid;
none;
submit data
35.453 Cl [Cl-]
ACT A:313;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
SO4 A:314;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
AKG A:302;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
MG A:301;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5D2H 1.94 Å EC: 4.1.1.77 4-OXALOCROTONATE DECARBOXYLASE FROM PSEUDOMONAS PUTIDA G7 - WITH MAGNESIUM AND ALPHA-KETOGLUTARATE PSEUDOMONAS PUTIDA NAPHTHALENE DEGRADATION LYASE
Ref.: CRYSTAL STRUCTURES OF APO AND LIGANDED 4-OXALOCROTO DECARBOXYLASE UNCOVER A STRUCTURAL BASIS FOR THE METAL-ASSISTED DECARBOXYLATION OF A VINYLOGOUS BETA ACID. BIOCHEMISTRY V. 55 2632 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5D2K - OOG C6 H8 O5 C(CC(=O)C(....
2 5D2H - AKG C5 H6 O5 C(CC(=O)O)....
3 5D2J - 0L1 C6 H10 O4 C(CCC(=O)O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5D2K - OOG C6 H8 O5 C(CC(=O)C(....
2 5D2H - AKG C5 H6 O5 C(CC(=O)O)....
3 5D2J - 0L1 C6 H10 O4 C(CCC(=O)O....
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 2EB5 - OXL C2 O4 C(=O)(C(=O....
2 5D2K - OOG C6 H8 O5 C(CC(=O)C(....
3 5D2H - AKG C5 H6 O5 C(CC(=O)O)....
4 5D2J - 0L1 C6 H10 O4 C(CCC(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 SIN 0.526316 0.833333
3 OOG 0.5 0.947368
4 69O 0.458333 0.714286
5 2IT 0.423077 0.615385
6 SHF 0.416667 0.666667
7 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5D2H; Ligand: AKG; 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: 5d2h.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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