Structure of PDB 4xar Chain A Binding Site BS01 |
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| 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 |
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| 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 |
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| 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
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| PDB chain | 4xar Chain A Residue 601
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| PDB | 4xar 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 | 2.26 Å |
Binding residue
(original residue number in PDB) | R64 R68 S149 Y150 S151 A172 S173 T174 Y222 D301 G302 K389 |
Binding residue
(residue number reindexed from 1) | R35 R39 S98 Y99 S100 A121 S122 T123 Y171 D250 G251 K331 |
| Annotation score | 1  |
| Binding affinity | MOAD: Ki=107nM
PDBbind-CN: -logKd/Ki=6.97,Ki=107nM
BindingDB: EC50=38nM,Ki=93nM |
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| Enzyme Commision number |
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