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Receptor
PDB id Resolution Class Description Source Keywords
2REG 1.9 Å NON-ENZYME: TRANSPORT ABC-TRANSPORTER CHOLINE BINDING PROTEIN IN COMPLEX WITH CHOL RHIZOBIUM MELILOTI ABC-TRANSPORTER TYPE II BINDING PROTEIN AROMATIC BOX TRANPROTEIN
Ref.: CRYSTAL STRUCTURES OF THE CHOLINE/ACETYLCHOLINE SUBSTRATE-BINDING PROTEIN CHOX FROM SINORHIZOBIUM M IN THE LIGANDED AND UNLIGANDED-CLOSED STATES. J.BIOL.CHEM. V. 283 32848 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHT A:1;
B:1;
Valid;
Valid;
none;
none;
Kd = 2.7 uM
104.171 C5 H14 N O C[N+]...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2REG 1.9 Å NON-ENZYME: TRANSPORT ABC-TRANSPORTER CHOLINE BINDING PROTEIN IN COMPLEX WITH CHOL RHIZOBIUM MELILOTI ABC-TRANSPORTER TYPE II BINDING PROTEIN AROMATIC BOX TRANPROTEIN
Ref.: CRYSTAL STRUCTURES OF THE CHOLINE/ACETYLCHOLINE SUBSTRATE-BINDING PROTEIN CHOX FROM SINORHIZOBIUM M IN THE LIGANDED AND UNLIGANDED-CLOSED STATES. J.BIOL.CHEM. V. 283 32848 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2RIN Kd = 145 uM ACH C7 H16 N O2 CC(=O)OCC[....
2 2REG Kd = 2.7 uM CHT C5 H14 N O C[N+](C)(C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 2RIN Kd = 145 uM ACH C7 H16 N O2 CC(=O)OCC[....
2 2REG Kd = 2.7 uM CHT C5 H14 N O C[N+](C)(C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 2RIN Kd = 145 uM ACH C7 H16 N O2 CC(=O)OCC[....
2 2REG Kd = 2.7 uM CHT C5 H14 N O C[N+](C)(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CHT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CHT 1 1
2 ETM 0.411765 0.78125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2REG; Ligand: CHT; Similar sites found with APoc: 40
This union binding pocket(no: 1) in the query (biounit: 2reg.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1H5R G1P 1.70648
2 1H5T DAU 1.70648
3 4L9Z COA 2.01342
4 6C7D EOJ 2.34899
5 2Q7D ANP 2.60116
6 5GP0 GPP 2.68456
7 5XNC N4P 2.68456
8 5XNC MTA 2.68456
9 4MUV PCG 2.8169
10 1WM1 PTB 3.02013
11 2WSB NAD 3.14961
12 1ULV ACR 3.3557
13 3WG6 NDP 3.3557
14 1UP7 NAD 3.3557
15 4RSE A6V 3.3557
16 3TFJ THG 3.69128
17 1TIW TFB 4.02685
18 1TIW FAD 4.02685
19 5GSN NAP 4.02685
20 4P8K 38C 4.36242
21 4P8K FAD 4.36242
22 2WVZ KIF 4.36242
23 1G42 CP2 4.39189
24 1N8V BDD 4.46429
25 2Z81 PCJ 4.69799
26 1IOW PHY 5.03356
27 1IOW ADP 5.03356
28 6ALW BMJ 5.55556
29 6ALW BNV 5.55556
30 6HDT BTN 6.01504
31 1CZA GLC 6.04027
32 4XVX P33 FDA 6.04027
33 5K8S CMP 6.08108
34 3DG6 MUC 7.38255
35 3UES DFU 8.38926
36 2CKM AA7 9.73154
37 4RVG TYD 11.2676
38 4IWN GEK 11.3537
39 4H69 10Y 17.0103
40 3EW2 BTN 23.7037
Pocket No.: 2; Query (leader) PDB : 2REG; Ligand: CHT; Similar sites found with APoc: 73
This union binding pocket(no: 2) in the query (biounit: 2reg.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5DQY BEZ None
2 4O67 1SY 1.00671
3 3W9Z FMN 1.34228
4 4XP7 FNR 1.67785
5 1P7W PRO ALA PRO PHE ALA SER ALA 1.79211
6 1S20 TLA 2.01342
7 4L9Z OXL 2.01342
8 1W62 PYC 2.01342
9 2WYA HMG 2.01342
10 3VC3 C6P 2.34899
11 5WS9 ATP 2.34899
12 5WS9 OXL 2.34899
13 3RM4 3RM 2.34899
14 3KYF 5GP 5GP 2.5974
15 3O84 HTJ 2.68456
16 4RGQ NDP 3.02013
17 4RGQ 13P 3.02013
18 3KB6 LAC 3.02013
19 1JQD SAH 3.08219
20 3IU9 T07 3.125
21 1K27 MTM 3.18021
22 3BW2 FMN 3.25203
23 3KFL ME8 3.3557
24 1NP7 FAD 3.3557
25 2O07 MTA 3.3557
26 2O07 SPD 3.3557
27 1R6B ADP 3.3557
28 5F33 PGH 3.3557
29 5THZ SAH 3.3557
30 2R7K AMZ 3.3557
31 2R7K ACP 3.3557
32 5ZBK AMP 3.44828
33 5W7R 9Z7 3.69128
34 2EG7 OTD 3.69128
35 4IP7 FLC 3.69128
36 3JRS A8S 3.84615
37 2YDW WSH 3.92157
38 2BJ4 OHT 3.96825
39 6HTO 5AD 4.02685
40 6HTO MET 4.02685
41 6FKW PQQ 4.36242
42 4D9M 0JO 4.36242
43 4KCT PYR 4.69799
44 5AOV GLV 5.03356
45 3C6K MTA 5.03356
46 3C6K SPD 5.03356
47 5ZUN 9JX 5.03356
48 2ASF CIT 5.10949
49 1UMP SQA 5.36913
50 6B2W AG2 5.7047
51 1GNI OLA 5.7047
52 1R6W 164 5.90062
53 4BG4 ARG 6.37584
54 3HQP OXL 6.37584
55 2CDU FAD 6.71141
56 3KCC CMP 6.92308
57 5KF6 FAD 7.71812
58 5KF6 TFB 7.71812
59 4JWK CTN 7.77202
60 2WCJ M21 7.80142
61 3I51 45C 8.14815
62 4Y7U 2KH 8.22511
63 1UKQ GLC ACI G6D GLC 9.0604
64 3WDM ADN 9.57854
65 4RT1 C2E 9.82143
66 4H6B 10Y 10.2564
67 4H6B 10X 10.2564
68 1U1F 183 11.3281
69 1EP2 ORO 11.4943
70 5ZEC NAP 13.4228
71 2RDE C2E 17.9283
72 3KYG 5GP 5GP 19.8238
73 2JDU MFU 32.1739
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