Receptor
PDB id Resolution Class Description Source Keywords
3UB7 1.4 Å NON-ENZYME: SIGNAL_HORMONE PERIPLASMIC PORTION OF THE HELICOBACTER PYLORI CHEMORECEPTOR ACETAMIDE BOUND HELICOBACTER PYLORI HOMODIMER FOUR-HELIX BUNDLE PAS DOMAIN MEMBRANE PROTEIN
Ref.: STRUCTURE AND PROPOSED MECHANISM FOR THE PH-SENSING HELICOBACTER PYLORI CHEMORECEPTOR TLPB. STRUCTURE V. 20 1177 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACM A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
59.067 C2 H5 N O CC(=O...
GOL B:302;
B:304;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:302;
B:303;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UB7 1.4 Å NON-ENZYME: SIGNAL_HORMONE PERIPLASMIC PORTION OF THE HELICOBACTER PYLORI CHEMORECEPTOR ACETAMIDE BOUND HELICOBACTER PYLORI HOMODIMER FOUR-HELIX BUNDLE PAS DOMAIN MEMBRANE PROTEIN
Ref.: STRUCTURE AND PROPOSED MECHANISM FOR THE PH-SENSING HELICOBACTER PYLORI CHEMORECEPTOR TLPB. STRUCTURE V. 20 1177 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 3UB9 - NHY C H4 N2 O2 C(=O)(N)NO
2 3UB7 - ACM C2 H5 N O CC(=O)N
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 3UB9 - NHY C H4 N2 O2 C(=O)(N)NO
2 3UB7 - ACM C2 H5 N O CC(=O)N
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 3UB9 - NHY C H4 N2 O2 C(=O)(N)NO
2 3UB7 - ACM C2 H5 N O CC(=O)N
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACM; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ACM 1 1
2 PYM 0.636364 0.6875
3 ROP 0.5 0.6875
4 TAY 0.461538 0.6875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UB7; Ligand: ACM; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 3ub7.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TMM HHR 0.04885 0.40531 None
2 4HXY ACA 0.0004425 0.46657 1.10497
3 5FLJ QUE 0.02332 0.40272 2.20994
4 3O26 NDP 0.02646 0.41221 2.76243
5 5SWI BMA 0.01868 0.40195 3.31492
6 3GZ8 APR 0.01529 0.41553 4.32099
7 1IDA 0PO 0.004099 0.46699 5.05051
8 4EHQ GBL 0.00894 0.40108 5.40541
9 5DXT 5H5 0.01621 0.40796 6.07735
10 3MTX PGT 0.04485 0.40634 6.62252
11 4FHD EEM 0.04569 0.40299 6.62983
12 1H9G COA MYR 0.04291 0.40111 7.73481
13 4Y2B EPK 0.01038 0.40796 8.28729
14 3FQ8 PMP 0.009441 0.43047 15.4696
Pocket No.: 2; Query (leader) PDB : 3UB7; Ligand: ACM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ub7.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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