Receptor
PDB id Resolution Class Description Source Keywords
6ORA 2.2 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 TRANSFERASE
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
5XW A:403;
 Valid;
 none;
 submit data
203.149 C7 H9 N O6 C(C=O...
CL A:404;
B:404;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
ACT A:402;
B:402;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
SF4 A:401;
B:401;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
351.64 Fe4 S4 [S]12...
5XR B:403;
 Valid;
 none;
 submit data
221.165 C7 H11 N O7 C(C=O...
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: 5XW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5XW 1 1
Ligand no: 2; Ligand: 5XR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5XR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5XW; Similar ligands found: 37
No: Ligand Similarity coefficient
1 C4L 0.9313
2 5XR 0.9311
3 AOR 0.9260
4 NLG 0.9213
5 GLY LEU 0.9172
6 GLY MET 0.9052
7 HCA 0.9020
8 NQM 0.8935
9 XQB 0.8919
10 MS0 0.8908
11 BRR 0.8857
12 1AL 0.8805
13 ALA GLN 0.8795
14 GLY ASP 0.8769
15 ALA DGL 0.8759
16 G88 0.8749
17 AVO 0.8743
18 55D 0.8724
19 TRC 0.8709
20 HJ7 0.8709
21 EKN 0.8703
22 3S6 0.8689
23 PCV 0.8678
24 HHT 0.8673
25 23N 0.8640
26 OKM 0.8635
27 4TU 0.8619
28 MNP 0.8617
29 G01 0.8607
30 DY8 0.8601
31 0M9 0.8593
32 QQQ 0.8590
33 BZS 0.8589
34 20J 0.8581
35 MZM 0.8579
36 MS9 0.8556
37 3GV 0.8543
Ligand no: 2; 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
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