Receptor
PDB id Resolution Class Description Source Keywords
5D2J 1.72 Å EC: 4.1.1.77 4-OXALOCROTONATE DECARBOXYLASE FROM PSEUDOMONAS PUTIDA G7 - WITH MAGNESIUM AND ADIPATE 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;
B:302;
A:305;
B:303;
B:304;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
ACT B:306;
B:305;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
MG A:302;
B:301;
A:301;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
0L1 A:303;
Valid;
none;
submit data
146.141 C6 H10 O4 C(CCC...
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: 0L1; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 0L1 1 1
2 PML 0.764706 0.947368
3 AZ1 0.722222 0.9
4 SHO 0.65 0.761905
5 GUA 0.647059 0.944444
6 6NA 0.619048 0.608696
7 12H 0.541667 0.695652
8 BRC 0.52 0.608696
9 NPI 0.464286 0.692308
10 OOG 0.458333 0.85
11 KTC 0.433333 0.615385
12 RED 0.419355 0.625
13 MLA 0.411765 0.619048
14 SSN 0.409091 0.722222
15 5PV 0.40625 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5D2H; Ligand: AKG; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 5d2h.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WUW TSU 0.005626 0.42971 None
2 2CYB TYR 0.0141 0.40883 1.06007
3 1V2F HCI 0.01247 0.4076 2.12014
4 3PUA OGA 0.02291 0.40164 2.4735
5 3VC3 C6P 0.01545 0.4013 3.53357
6 5IFK HPA 0.02595 0.40084 3.88693
7 4DBH OXL 0.00004088 0.44901 4.59364
8 5H9O GLC 0.01051 0.40283 4.59364
9 4RL4 PPV 0.01356 0.4121 4.71698
10 4RDN 6MD 0.0224 0.40088 4.79042
11 2HZY DHJ 0.001278 0.42816 6.00707
12 2Z48 A2G 0.01813 0.40632 7.42049
13 4TS1 TYR 0.01414 0.40939 8.83392
14 4B1L FRU 0.004204 0.43276 14.5455
15 1V3S ATP 0.01035 0.40139 16.3793
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