Receptor
PDB id Resolution Class Description Source Keywords
1C96 1.81 Å EC: 4.2.1.3 S642A:CITRATE COMPLEX OF ACONITASE BOS TAURUS LYASE TRICARBOXYLIC ACID CYCLE IRON-SULFUR MITOCHONDRIONTRANSIT PEPTIDE 4FE-4S 3D-STRUCTURE
Ref.: THE MECHANISM OF ACONITASE: 1.8 A RESOLUTION CRYSTAL STRUCTURE OF THE S642A:CITRATE COMPLEX. PROTEIN SCI. V. 8 2655 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLC A:756;
Valid;
none;
submit data
189.1 C6 H5 O7 C(C(=...
O A:1500;
Invalid;
none;
submit data
15.999 O O
SF4 A:755;
Part of Protein;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C96 1.81 Å EC: 4.2.1.3 S642A:CITRATE COMPLEX OF ACONITASE BOS TAURUS LYASE TRICARBOXYLIC ACID CYCLE IRON-SULFUR MITOCHONDRIONTRANSIT PEPTIDE 4FE-4S 3D-STRUCTURE
Ref.: THE MECHANISM OF ACONITASE: 1.8 A RESOLUTION CRYSTAL STRUCTURE OF THE S642A:CITRATE COMPLEX. PROTEIN SCI. V. 8 2655 1999
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NIS - NTC C5 H7 N O7 C(C(=O)O)[....
2 1ACO - TRA C6 H3 O6 C(/C(=CC(=....
3 1B0J - ICT C6 H8 O7 C([C@@H]([....
4 1C97 - ICT C6 H8 O7 C([C@@H]([....
5 6ACN - TRC C6 H8 O6 C(C(CC(=O)....
6 1B0M - FLC C6 H5 O7 C(C(=O)[O-....
7 1C96 - FLC C6 H5 O7 C(C(=O)[O-....
8 5ACN - TRC C6 H8 O6 C(C(CC(=O)....
9 1B0K - FLC C6 H5 O7 C(C(=O)[O-....
10 1AMI - MIC C7 H10 O7 C[C@@]([C@....
11 1FGH - ATH C6 H3 O7 C(=C(/[C@H....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NIS - NTC C5 H7 N O7 C(C(=O)O)[....
2 1ACO - TRA C6 H3 O6 C(/C(=CC(=....
3 1B0J - ICT C6 H8 O7 C([C@@H]([....
4 1C97 - ICT C6 H8 O7 C([C@@H]([....
5 6ACN - TRC C6 H8 O6 C(C(CC(=O)....
6 1B0M - FLC C6 H5 O7 C(C(=O)[O-....
7 1C96 - FLC C6 H5 O7 C(C(=O)[O-....
8 5ACN - TRC C6 H8 O6 C(C(CC(=O)....
9 1B0K - FLC C6 H5 O7 C(C(=O)[O-....
10 1AMI - MIC C7 H10 O7 C[C@@]([C@....
11 1FGH - ATH C6 H3 O7 C(=C(/[C@H....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NIS - NTC C5 H7 N O7 C(C(=O)O)[....
2 1ACO - TRA C6 H3 O6 C(/C(=CC(=....
3 1B0J - ICT C6 H8 O7 C([C@@H]([....
4 1C97 - ICT C6 H8 O7 C([C@@H]([....
5 6ACN - TRC C6 H8 O6 C(C(CC(=O)....
6 1B0M - FLC C6 H5 O7 C(C(=O)[O-....
7 1C96 - FLC C6 H5 O7 C(C(=O)[O-....
8 5ACN - TRC C6 H8 O6 C(C(CC(=O)....
9 1B0K - FLC C6 H5 O7 C(C(=O)[O-....
10 1AMI - MIC C7 H10 O7 C[C@@]([C@....
11 1FGH - ATH C6 H3 O7 C(=C(/[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FLC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
2 FE CIT 0.95 0.875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C96; Ligand: FLC; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 1c96.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LZJ 22H 0.02103 0.40046 1.9802
2 1QZR ANP 0.0196 0.40336 2.63158
3 5NE2 DGL 0.004026 0.43341 2.8777
4 2DHC DCE 0.01813 0.40085 3.54839
5 5BTX CMP 0.009709 0.42164 4.10959
6 1EGD FAD 0.01633 0.41708 4.79798
7 5AHO TLA 0.01074 0.41748 5.65476
8 2AMT GPP 0.01471 0.40945 5.66038
9 4C0R GDS 0.01624 0.40126 12.9032
10 3JUT GTQ 0.007061 0.40185 15.3846
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