Receptor
PDB id Resolution Class Description Source Keywords
5F3D 1.9 Å EC: 2.5.1.72 STRUCTURE OF QUINOLINATE SYNTHASE IN COMPLEX WITH REACTION INTERMEDIATE W 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...
5UK A:302;
 Valid;
 none;
 submit data
203.149 C7 H9 N O6 [H]/N...
SF4 A:301;
 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
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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5F3D - 5UK C7 H9 N O6 [H]/N=C([C....
2 6I0P - QAS C7 H5 N O4 S c1cc(nc(c1....
3 5F33 - PGH C2 H6 N O6 P C(C(=O)NO)....
4 6F48 - XQB C7 H9 N O6 [H]/N=C(/[....
5 5LQS - NTM C7 H5 N O4 c1cc(c(nc1....
6 6F4L - NTM C7 H5 N O4 c1cc(c(nc1....
7 5F35 - FLC C6 H5 O7 C(C(=O)[O-....
8 6G74 - PHT C8 H6 O4 c1ccc(c(c1....
9 6I0K - GZ8 C8 H6 O4 S C1=CC(=S)C....
10 5LQM - FLC C6 H5 O7 C(C(=O)[O-....
11 6I0R - QAT C7 H5 N O4 S C1C(=S)C=N....
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: 5UK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5UK 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5UK; Similar ligands found: 46
No: Ligand Similarity coefficient
1 ICT 0.9458
2 ATH 0.9444
3 XQB 0.9280
4 TRA 0.9271
5 CIT 0.9243
6 GLY LEU 0.9210
7 FLC 0.9190
8 1AL 0.9100
9 EKN 0.9099
10 HCA 0.9075
11 NQM 0.9043
12 GLY ASP 0.9033
13 GCO 0.9024
14 KDO 0.8999
15 NLG 0.8990
16 GLR 0.8927
17 LLH 0.8926
18 NCD 0.8918
19 NZ2 0.8893
20 NLQ 0.8866
21 3MF 0.8860
22 TRC 0.8848
23 AOR 0.8834
24 SER THR 0.8824
25 7QD 0.8807
26 2OR 0.8806
27 0FA 0.8804
28 NZ3 0.8801
29 CS2 0.8793
30 HCT 0.8788
31 ZZU 0.8788
32 NFQ 0.8764
33 4WK 0.8755
34 E4P 0.8722
35 LX1 0.8721
36 NTC 0.8708
37 5RP 0.8695
38 NIG 0.8694
39 GLO 0.8673
40 DMO 0.8586
41 DER 0.8575
42 KTA 0.8573
43 SLC 0.8553
44 791 0.8546
45 SKM 0.8543
46 3S4 0.8519
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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