Receptor
PDB id Resolution Class Description Source Keywords
3UB9 1.42 Å NON-ENZYME: SIGNAL_HORMONE PERIPLASMIC PORTION OF THE HELICOBACTER PYLORI CHEMORECEPTOR HYDROXYUREA 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
GOL A:303;
A:304;
A:305;
B:302;
B:304;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NHY A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
76.055 C H4 N2 O2 C(=O)...
SO4 A:302;
A:306;
B:303;
 Invalid;
Invalid;
Invalid;
 none;
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 289 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 214 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 181 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 (2D)
Ligand no: 1; Ligand: NHY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NHY 1 1
2 HAE 0.466667 0.633333
Similar Ligands (3D)
Ligand no: 1; Ligand: NHY; Similar ligands found: 219
No: Ligand Similarity coefficient
1 GLV 1.0000
2 2A1 1.0000
3 F3V 1.0000
4 HVB 1.0000
5 FAH 1.0000
6 GOA 1.0000
7 PPI 1.0000
8 GLY 1.0000
9 NMU 1.0000
10 AGU 1.0000
11 AKR 1.0000
12 MGX 1.0000
13 ALA 1.0000
14 F50 0.9986
15 NIE 0.9983
16 61G 0.9940
17 TSZ 0.9884
18 R3W 0.9860
19 ATO 0.9826
20 1BP 0.9813
21 GOL 0.9722
22 BRP 0.9720
23 TCV 0.9679
24 BXA 0.9630
25 3MT 0.9593
26 OXL 0.9574
27 PYR 0.9574
28 2MZ 0.9569
29 2A3 0.9568
30 CP2 0.9568
31 LAC 0.9563
32 4MZ 0.9560
33 5MP 0.9559
34 HOW 0.9558
35 PYM 0.9557
36 OXM 0.9548
37 2AI 0.9546
38 ACT 0.9546
39 1MZ 0.9543
40 DAL 0.9541
41 MR3 0.9540
42 AXO 0.9535
43 3TR 0.9535
44 PXO 0.9534
45 2OP 0.9529
46 1CB 0.9529
47 NIS 0.9523
48 ACM 0.9522
49 HGY 0.9522
50 JZ6 0.9517
51 OXD 0.9516
52 MMU 0.9511
53 MZY 0.9498
54 MEU 0.9491
55 5KX 0.9488
56 BYZ 0.9478
57 SEY 0.9474
58 BUA 0.9462
59 AMT 0.9460
60 3GR 0.9459
61 BAQ 0.9452
62 ES3 0.9449
63 5Y9 0.9440
64 GBL 0.9436
65 BUO 0.9423
66 BAL 0.9423
67 3OH 0.9397
68 PYZ 0.9383
69 ABA 0.9381
70 ETF 0.9380
71 NAK 0.9370
72 3ZS 0.9359
73 AF3 0.9348
74 2HA 0.9344
75 TRI 0.9325
76 CYS 0.9319
77 IMD 0.9295
78 PZO 0.9285
79 6SP 0.9283
80 ALQ 0.9268
81 HUH 0.9266
82 AOA 0.9259
83 GXV 0.9255
84 9A4 0.9249
85 ATQ 0.9240
86 ALF 0.9239
87 SAR 0.9235
88 EDO 0.9222
89 BU4 0.9209
90 HBR 0.9205
91 CRD 0.9205
92 BMD 0.9191
93 HBS 0.9191
94 NOE 0.9183
95 XIX 0.9183
96 HYN 0.9177
97 KCS 0.9176
98 BEF 0.9160
99 OSM 0.9148
100 MZ0 0.9147
101 TF4 0.9135
102 J3K 0.9134
103 EGD 0.9134
104 D2P 0.9128
105 BUQ 0.9122
106 78T 0.9110
107 3CL 0.9109
108 2KT 0.9103
109 IPA 0.9100
110 2PO 0.9092
111 DXX 0.9072
112 TAN 0.9068
113 P1R 0.9061
114 CNH 0.9061
115 0PY 0.9053
116 BNZ 0.9049
117 B20 0.9047
118 DSN 0.9030
119 SLP 0.9026
120 HSL 0.9022
121 BRJ 0.9020
122 1AC 0.9014
123 25T 0.9013
124 24T 0.9006
125 VSO 0.9001
126 HSW 0.8998
127 DGY 0.8998
128 MTG 0.8993
129 SER 0.8988
130 HIU 0.8987
131 PHZ 0.8982
132 NVI 0.8979
133 KG7 0.8975
134 DCE 0.8969
135 A2Q 0.8967
136 CEJ 0.8966
137 9PO 0.8963
138 HRZ 0.8953
139 DTI 0.8952
140 V1L 0.8947
141 E60 0.8943
142 CYH 0.8941
143 7EX 0.8937
144 LGA 0.8935
145 MMZ 0.8931
146 TB0 0.8930
147 MB3 0.8930
148 MBN 0.8928
149 HVK 0.8927
150 2AP 0.8927
151 3AP 0.8920
152 IPH 0.8919
153 MLI 0.8918
154 CHT 0.8915
155 4AP 0.8914
156 MCH 0.8893
157 3BB 0.8882
158 ITU 0.8878
159 PIH 0.8875
160 WOT 0.8874
161 DMI 0.8868
162 KSW 0.8868
163 8FH 0.8862
164 4AX 0.8860
165 1DH 0.8850
166 DMG 0.8846
167 HUI 0.8845
168 3PY 0.8843
169 HV2 0.8842
170 TMO 0.8842
171 2IM 0.8840
172 8CL 0.8827
173 03W 0.8824
174 GXE 0.8818
175 VN4 0.8817
176 BVG 0.8814
177 FPO 0.8813
178 DE2 0.8812
179 13D 0.8812
180 03S 0.8810
181 HHN 0.8801
182 C5J 0.8800
183 MTD 0.8784
184 DCY 0.8783
185 L60 0.8771
186 MSF 0.8770
187 HLT 0.8762
188 A3B 0.8760
189 DBB 0.8752
190 XAP 0.8748
191 2EZ 0.8740
192 BVC 0.8739
193 HGW 0.8737
194 3BR 0.8736
195 93B 0.8722
196 2HP 0.8719
197 TTO 0.8718
198 MLA 0.8717
199 FW5 0.8715
200 SMB 0.8712
201 TBU 0.8710
202 TAY 0.8705
203 HVQ 0.8704
204 MMQ 0.8702
205 PRI 0.8684
206 3HL 0.8680
207 BXO 0.8678
208 2RA 0.8669
209 ETM 0.8659
210 FJO 0.8657
211 PUT 0.8655
212 PPF 0.8652
213 39J 0.8641
214 XPO 0.8632
215 BF4 0.8616
216 3HR 0.8610
217 9A7 0.8591
218 C2N 0.8576
219 THR 0.8547
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ub7.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3UB7; Ligand: ACM; Similar sites found with APoc: 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 Sequence Similarity
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