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 (5)
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 5LQS - NTM C7 H5 N O4 c1cc(c(nc1....
4 5F35 - FLC C6 H5 O7 C(C(=O)[O-....
5 5LQM - FLC C6 H5 O7 C(C(=O)[O-....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 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 5LQS - NTM C7 H5 N O4 c1cc(c(nc1....
12 5F35 - FLC C6 H5 O7 C(C(=O)[O-....
13 5LQM - FLC C6 H5 O7 C(C(=O)[O-....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 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 5LQS - NTM C7 H5 N O4 c1cc(c(nc1....
12 5F35 - FLC C6 H5 O7 C(C(=O)[O-....
13 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: 8
This union binding pocket(no: 1) in the query (biounit: 5f33.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1W6F ISZ 0.01044 0.41728 2.51799
2 2REG CHT 0.01907 0.40715 3.3557
3 3VV1 GAL FUC 0.01127 0.41298 3.75
4 2R2N PMP 0.005538 0.41581 4.91803
5 4BWL MN9 0.01404 0.41094 5.26316
6 5LNE A2G GAL 0.01808 0.40398 5.4878
7 4M8D 23J 0.009558 0.41797 7.22433
8 3QDK QDK 0.003381 0.43509 8.85246
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