Receptor
PDB id Resolution Class Description Source Keywords
6OR8 1.65 Å EC: 2.5.1.72 AN UNEXPECTED INTERMEDIATE IN THE REACTION CATALYZED BY QUIN SYNTHASE PYROCOCCUS HORIKOSHII (STRAIN ATCC 70012428 / JCM 9974 / NBRC 100139 / OT-3) BIOSYNTHESIS OF NICOTINAMIDE ADENINE DINUCLEOTIDE TRANSFERA
Ref.: AN UNEXPECTED SPECIES DETERMINED BY X-RAY CRYSTALLO THAT MAY REPRESENT AN INTERMEDIATE IN THE REACTION BY QUINOLINATE SYNTHASE. J.AM.CHEM.SOC. V. 141 14142 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SF4 A:401;
 Part of Protein;
 none;
 submit data
351.64 Fe4 S4 [S]12...
5XR A:402;
 Valid;
 none;
 submit data
221.165 C7 H11 N O7 C(C=O...
PO4 A:403;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KTN 1.34 Å EC: 2.5.1.72 CRYSTAL STRUCTURE OF PYROCOCCUS HORIKOSHII QUINOLINATE SYNTH WITH BOUND DIHYDROXYACETONE PHOSPHATE (DHAP) AND FE4S4 CLUS PYROCOCCUS HORIKOSHII (STRAIN ATCC 70012428 / JCM 9974 / NBRC 100139 / OT-3) DEHYDRATASE IRON-SULFUR CLUSTER SUBSTRATE COMPLEX BIOSYNTENZYME TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF THE IRON-SULFUR CLUSTER-DEPEN QUINOLINATE SYNTHASE IN COMPLEX WITH DIHYDROXYACETO PHOSPHATE, IMINOASPARTATE ANALOGUES, AND QUINOLINAT BIOCHEMISTRY V. 55 4135 2016
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5KTS - CIZ C5 H6 O4 C/C(=C/C(=....
2 6OR8 - 5XR C7 H11 N O7 C(C=O)[C@@....
3 5KTR - MAE C4 H4 O4 C(=C/C(=O)....
4 6NSU - DYA C4 H5 N O4 C(=C(/C(=O....
5 6NSO - 13P C3 H7 O6 P C(C(=O)COP....
6 5KTP - ITN C5 H6 O4 C=C(CC(=O)....
7 1WZU - MLT C4 H6 O5 C([C@H](C(....
8 5KTO - NTM C7 H5 N O4 c1cc(c(nc1....
9 6ORA - 5XR C7 H11 N O7 C(C=O)[C@@....
10 5KTN - 13P C3 H7 O6 P C(C(=O)COP....
11 4ZK6 - NTM C7 H5 N O4 c1cc(c(nc1....
12 5KTT - LMR C4 H6 O5 C([C@@H](C....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5KTS - CIZ C5 H6 O4 C/C(=C/C(=....
2 6OR8 - 5XR C7 H11 N O7 C(C=O)[C@@....
3 5KTR - MAE C4 H4 O4 C(=C/C(=O)....
4 6NSU - DYA C4 H5 N O4 C(=C(/C(=O....
5 6NSO - 13P C3 H7 O6 P C(C(=O)COP....
6 5KTP - ITN C5 H6 O4 C=C(CC(=O)....
7 1WZU - MLT C4 H6 O5 C([C@H](C(....
8 5KTO - NTM C7 H5 N O4 c1cc(c(nc1....
9 6ORA - 5XR C7 H11 N O7 C(C=O)[C@@....
10 5KTN - 13P C3 H7 O6 P C(C(=O)COP....
11 4ZK6 - NTM C7 H5 N O4 c1cc(c(nc1....
12 5KTT - LMR C4 H6 O5 C([C@@H](C....
13 5F3D - 5UK C7 H9 N O6 [H]/N=C([C....
14 6I0P - QAS C7 H5 N O4 S c1cc(nc(c1....
15 5F33 - PGH C2 H6 N O6 P C(C(=O)NO)....
16 6F48 - XQB C7 H9 N O6 [H]/N=C(/[....
17 5LQS - NTM C7 H5 N O4 c1cc(c(nc1....
18 6F4L - NTM C7 H5 N O4 c1cc(c(nc1....
19 5F35 - FLC C6 H5 O7 C(C(=O)[O-....
20 6G74 - PHT C8 H6 O4 c1ccc(c(c1....
21 6I0K - GZ8 C8 H6 O4 S C1=CC(=S)C....
22 5LQM - FLC C6 H5 O7 C(C(=O)[O-....
23 6I0R - QAT C7 H5 N O4 S C1C(=S)C=N....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5KTS - CIZ C5 H6 O4 C/C(=C/C(=....
2 6OR8 - 5XR C7 H11 N O7 C(C=O)[C@@....
3 5KTR - MAE C4 H4 O4 C(=C/C(=O)....
4 6NSU - DYA C4 H5 N O4 C(=C(/C(=O....
5 6NSO - 13P C3 H7 O6 P C(C(=O)COP....
6 5KTP - ITN C5 H6 O4 C=C(CC(=O)....
7 1WZU - MLT C4 H6 O5 C([C@H](C(....
8 5KTO - NTM C7 H5 N O4 c1cc(c(nc1....
9 6ORA - 5XR C7 H11 N O7 C(C=O)[C@@....
10 5KTN - 13P C3 H7 O6 P C(C(=O)COP....
11 4ZK6 - NTM C7 H5 N O4 c1cc(c(nc1....
12 5KTT - LMR C4 H6 O5 C([C@@H](C....
13 5F3D - 5UK C7 H9 N O6 [H]/N=C([C....
14 6I0P - QAS C7 H5 N O4 S c1cc(nc(c1....
15 5F33 - PGH C2 H6 N O6 P C(C(=O)NO)....
16 6F48 - XQB C7 H9 N O6 [H]/N=C(/[....
17 5LQS - NTM C7 H5 N O4 c1cc(c(nc1....
18 6F4L - NTM C7 H5 N O4 c1cc(c(nc1....
19 5F35 - FLC C6 H5 O7 C(C(=O)[O-....
20 6G74 - PHT C8 H6 O4 c1ccc(c(c1....
21 6I0K - GZ8 C8 H6 O4 S C1=CC(=S)C....
22 5LQM - FLC C6 H5 O7 C(C(=O)[O-....
23 6I0R - QAT C7 H5 N O4 S C1C(=S)C=N....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5XR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5XR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5XR; Similar ligands found: 21
No: Ligand Similarity coefficient
1 HCA 0.9376
2 5XW 0.9311
3 CIT 0.9215
4 FLC 0.9158
5 AQK 0.8936
6 NQM 0.8895
7 ICT 0.8859
8 PRE 0.8858
9 7A3 0.8853
10 7QD 0.8829
11 XQB 0.8818
12 K2Q 0.8731
13 AOR 0.8689
14 MS0 0.8685
15 3S6 0.8656
16 7A2 0.8656
17 PCV 0.8647
18 AVO 0.8605
19 IUP 0.8584
20 GTC 0.8577
21 SKM 0.8575
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KTN; Ligand: 13P; 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: 5ktn.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback