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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 286 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 209 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 174 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 with APoc: 62
This union binding pocket(no: 1) in the query (biounit: 3ub7.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1WMA AB3 None
2 1WMA NDP None
3 4HXY ACA 1.10497
4 2ZMF CMP 2.20994
5 5FLJ QUE 2.20994
6 5NQR 958 2.76243
7 3O26 NDP 2.76243
8 6CEP NAD 2.76243
9 3QP8 HL0 3.31492
10 3QP6 HL6 3.31492
11 5BXA MAN 3.31492
12 5SWI BMA 3.31492
13 6A9F 9BF 3.31492
14 5K2M ADP 3.31492
15 1SO2 666 3.31492
16 1HDR NAD 3.8674
17 6F3M ADN 3.8674
18 3THR C2F 3.8674
19 1QD1 FON 3.8674
20 3KVY R2B 3.8674
21 3GZ8 APR 4.32099
22 5TBM 79A 4.34783
23 1RQJ RIS 4.41989
24 5O98 NAP 4.41989
25 1LLO NAA NAA AMI 4.41989
26 3OVR 5SP 4.97238
27 4ZM4 P3B 4.97238
28 2TPS TPS 4.97238
29 5HCN DAO 4.97238
30 1P7T ACO 4.97238
31 1IDA 0PO 5.05051
32 2P3C 3TL 5.05051
33 2P3B 3TL 5.05051
34 4EHQ GBL 5.40541
35 1Z0S ATP 5.52486
36 5JFL NAD 5.52486
37 4PIO SAH 6.07735
38 4PIO AVI 6.07735
39 3MPB FRU 6.07735
40 5DXT 5H5 6.07735
41 3MTX PGT 6.62252
42 4W6Z 8ID 6.62983
43 4FHD EEM 6.62983
44 4FHD 0TT 6.62983
45 3D72 FAD 6.71141
46 4WT2 3UD 7.61905
47 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 7.73481
48 1H9G COA MYR 7.73481
49 4Y2B EPK 8.28729
50 4OAS 2SW 8.33333
51 4TMK T5A 8.83978
52 3MBI ADP 9.39227
53 1YKD CMP 10.4972
54 4L9Z OXL 11.0497
55 5NUE NAD 11.6022
56 3P7N FMN 12.1547
57 1G94 DAF GLC DAF GLC GLC 12.7072
58 1M3U KPL 13.2597
59 3FQ8 PMP 15.4696
60 3OTI TYD 16.0221
61 3QP4 HL0 16.5746
62 2FLI DX5 23.2044
Pocket No.: 2; Query (leader) PDB : 3UB7; Ligand: ACM; Similar sites found with APoc: 16
This union binding pocket(no: 2) in the query (biounit: 3ub7.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4RIF 3R2 1.65746
2 1O7Q UDP 2.76243
3 4GJ3 0XP 2.76243
4 2Z6D FMN 3.07692
5 4LWU 20U 3.52941
6 3VZS NAP 4.41989
7 1N9L FMN 5.50459
8 5VZ0 ADP 6.07735
9 2P9H IPT 8.28729
10 2A2C ADP 10.4972
11 2A2C NG1 10.4972
12 1IY8 NAD 12.1547
13 5YU3 NAD 15.4696
14 5YU3 PRO 15.4696
15 1N9G NAP 15.4696
16 4WVO 3UZ 18.232
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