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+]...
View in 3D viewer
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 199 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 166 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 141 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: 9
This union binding pocket(no: 1) in the query (biounit: 2reg.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q7D ANP 0.02974 0.40741 2.60116
2 2WSB NAD 0.03754 0.40181 3.14961
3 1ULV ACR 0.005322 0.43705 3.3557
4 4P8K 38C 0.04961 0.40489 4.36242
5 1G42 CP2 0.008472 0.41725 4.39189
6 1IOW PHY 0.02658 0.41267 5.03356
7 1IOW ADP 0.02658 0.41267 5.03356
8 4XVX P33 FDA 0.03224 0.41293 6.04027
9 4IWN GEK 0.01064 0.4061 11.3537
Pocket No.: 2; Query (leader) PDB : 2REG; Ligand: CHT; Similar sites found: 26
This union binding pocket(no: 2) in the query (biounit: 2reg.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5DQY BEZ 0.009653 0.40865 None
2 1S20 TLA 0.002281 0.43671 2.01342
3 3VC3 C6P 0.01805 0.42392 2.34899
4 3RM4 3RM 0.0333 0.40072 2.34899
5 4RGQ NDP 0.0268 0.41914 3.02013
6 4RGQ 13P 0.02511 0.41831 3.02013
7 3IU9 T07 0.03284 0.41274 3.125
8 5F33 PGH 0.01907 0.40715 3.3557
9 5THZ SAH 0.0397 0.40487 3.3557
10 3JRS A8S 0.003836 0.43783 3.84615
11 4R33 SAH 0.02737 0.40695 4.02685
12 4R33 TRP 0.02737 0.40695 4.02685
13 1TIW TFB 0.04215 0.40181 4.02685
14 3C6K SPD 0.03252 0.41386 5.03356
15 3C6K MTA 0.03252 0.41386 5.03356
16 1UMP SQA 0.01542 0.4131 5.36913
17 1R6W 164 0.01482 0.40713 5.90062
18 4BG4 ARG 0.003423 0.41136 6.37584
19 3KCC CMP 0.01252 0.41787 6.92308
20 5KF6 FAD 0.02449 0.40714 7.71812
21 5KF6 TFB 0.02449 0.40714 7.71812
22 4JWK CTN 0.004011 0.41599 7.77202
23 1UKQ GLC ACI G6D GLC 0.02951 0.40519 9.0604
24 4RT1 C2E 0.008422 0.42219 9.82143
25 1U1F 183 0.02567 0.42715 11.3281
26 2RDE C2E 0.003583 0.43959 17.9283
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