Receptor
PDB id Resolution Class Description Source Keywords
5F33 1.45 Å EC: 2.5.1.72 STRUCTURE OF QUINOLINATE SYNTHASE IN COMPLEX WITH PHOSPHOGLYCOLOHYDROXAMATE THERMOTOGA MARITIMA MSB8 NAD BIOSYNTHESIS IRON SULFUR CLUSTER TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF QUINOLINATE SYNTHASE IN COMPL SUBSTRATE ANALOGUE, THE CONDENSATION INTERMEDIATE, SUBSTRATE-DERIVED PRODUCT. J.AM.CHEM.SOC. V. 138 11802 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:303;
A:304;
A:305;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
SF4 A:301;
Part of Protein;
none;
submit data
351.64 Fe4 S4 [S]12...
PGH A:302;
Valid;
none;
submit data
171.046 C2 H6 N O6 P C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F33 1.45 Å EC: 2.5.1.72 STRUCTURE OF QUINOLINATE SYNTHASE IN COMPLEX WITH PHOSPHOGLYCOLOHYDROXAMATE THERMOTOGA MARITIMA MSB8 NAD BIOSYNTHESIS IRON SULFUR CLUSTER TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF QUINOLINATE SYNTHASE IN COMPL SUBSTRATE ANALOGUE, THE CONDENSATION INTERMEDIATE, SUBSTRATE-DERIVED PRODUCT. J.AM.CHEM.SOC. V. 138 11802 2016
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5F3D - 5UK C7 H9 N O6 [H]/N=C([C....
2 5F33 - PGH C2 H6 N O6 P C(C(=O)NO)....
3 6F48 - XQB C7 H9 N O6 [H]/N=C(/[....
4 5LQS - NTM C7 H5 N O4 c1cc(c(nc1....
5 6F4L - NTM C7 H5 N O4 c1cc(c(nc1....
6 5F35 - FLC C6 H5 O7 C(C(=O)[O-....
7 6G74 - PHT C8 H6 O4 c1ccc(c(c1....
8 5LQM - FLC C6 H5 O7 C(C(=O)[O-....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5KTS - CIZ C5 H6 O4 C/C(=C/C(=....
2 5KTR - MAE C4 H4 O4 C(=C/C(=O)....
3 5KTP - ITN C5 H6 O4 C=C(CC(=O)....
4 1WZU - MLT C4 H6 O5 C([C@H](C(....
5 5KTO - NTM C7 H5 N O4 c1cc(c(nc1....
6 5KTN - 13P C3 H7 O6 P C(C(=O)COP....
7 4ZK6 - NTM C7 H5 N O4 c1cc(c(nc1....
8 5KTT - LMR C4 H6 O5 C([C@@H](C....
9 5F3D - 5UK C7 H9 N O6 [H]/N=C([C....
10 5F33 - PGH C2 H6 N O6 P C(C(=O)NO)....
11 6F48 - XQB C7 H9 N O6 [H]/N=C(/[....
12 5LQS - NTM C7 H5 N O4 c1cc(c(nc1....
13 6F4L - NTM C7 H5 N O4 c1cc(c(nc1....
14 5F35 - FLC C6 H5 O7 C(C(=O)[O-....
15 6G74 - PHT C8 H6 O4 c1ccc(c(c1....
16 5LQM - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 5KTS - CIZ C5 H6 O4 C/C(=C/C(=....
2 5KTR - MAE C4 H4 O4 C(=C/C(=O)....
3 5KTP - ITN C5 H6 O4 C=C(CC(=O)....
4 1WZU - MLT C4 H6 O5 C([C@H](C(....
5 5KTO - NTM C7 H5 N O4 c1cc(c(nc1....
6 5KTN - 13P C3 H7 O6 P C(C(=O)COP....
7 4ZK6 - NTM C7 H5 N O4 c1cc(c(nc1....
8 5KTT - LMR C4 H6 O5 C([C@@H](C....
9 5F3D - 5UK C7 H9 N O6 [H]/N=C([C....
10 5F33 - PGH C2 H6 N O6 P C(C(=O)NO)....
11 6F48 - XQB C7 H9 N O6 [H]/N=C(/[....
12 5LQS - NTM C7 H5 N O4 c1cc(c(nc1....
13 6F4L - NTM C7 H5 N O4 c1cc(c(nc1....
14 5F35 - FLC C6 H5 O7 C(C(=O)[O-....
15 6G74 - PHT C8 H6 O4 c1ccc(c(c1....
16 5LQM - FLC C6 H5 O7 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PGH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 PGH 1 1
2 PGA 0.482759 0.651163
3 PAH 0.433333 0.844444
4 13P 0.424242 0.622222
5 HPV 0.424242 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5F33; Ligand: PGH; 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: 5f33.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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