Structure of PDB 4xaq Chain A Binding Site BS01 |
|
|
|
| Ligand ID | 40F |
| InChI | InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1 |
| InChIKey | VTAARTQTOOYTES-RGDLXGNYSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=C(O)C1C2CCC(C(=O)O)(N)C12 | | OpenEye OEToolkits 1.9.2 | C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N | | OpenEye OEToolkits 1.9.2 | C1CC(C2C1C2C(=O)O)(C(=O)O)N | | CACTVS 3.385 | N[C]1(CC[CH]2[CH]([CH]12)C(O)=O)C(O)=O | | CACTVS 3.385 | N[C@]1(CC[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O |
|
| Formula | C8 H11 N O4 |
| Name | (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid |
| ChEMBL | CHEMBL8759 |
| DrugBank | |
| ZINC | ZINC000003824390
|
| PDB chain | 4xaq Chain A Residue 601
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
| Global view | Local view | Structure summary |
[Spin on]
[Spin off]
[Reset]
[High quality]
[Low quality]
[White background]
[Black background]
|
[Spin on]
[Spin off]
[Reset]
[High quality]
[Low quality]
[White background]
[Black background]
|
| PDB | 4xaq Synthesis and Pharmacological Characterization of C4-Disubstituted Analogs of 1S,2S,5R,6S-2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate: Identification of a Potent, Selective Metabotropic Glutamate Receptor Agonist and Determination of Agonist-Bound Human mGlu2 and mGlu3 Amino Terminal Domain Structures. |
| Resolution | 2.21 Å |
Binding residue
(original residue number in PDB) | R57 R61 S143 Y144 S145 A166 S167 T168 Y216 D295 K377 |
Binding residue
(residue number reindexed from 1) | R36 R40 S99 Y100 S101 A122 S123 T124 Y172 D251 K333 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=71.7nM
PDBbind-CN: -logKd/Ki=7.14,Ki=71.7nM
BindingDB: Ki=72nM,EC50=5.1nM,IC50=5.6nM |
|
|
| Enzyme Commision number |
? |
|
|
|
|
|
