Structure of PDB 5m2v Chain B Binding Site BS01 |
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| Ligand ID | 7E5 |
| InChI | InChI=1S/C12H13NO5/c14-11(15)8-3-1-2-4-10(8)18-7-5-9(12(16)17)13-6-7/h1-4,7,9,13H,5-6H2,(H,14,15)(H,16,17)/t7-,9+/m1/s1 |
| InChIKey | XHABYXGKUZQAIW-APPZFPTMSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | c1ccc(c(c1)C(=O)O)OC2CC(NC2)C(=O)O | | CACTVS 3.385 | OC(=O)[C@@H]1C[C@H](CN1)Oc2ccccc2C(O)=O | | CACTVS 3.385 | OC(=O)[CH]1C[CH](CN1)Oc2ccccc2C(O)=O | | OpenEye OEToolkits 2.0.6 | c1ccc(c(c1)C(=O)O)O[C@@H]2C[C@H](NC2)C(=O)O |
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| Formula | C12 H13 N O5 |
| Name | (2~{S},4~{R})-4-(2-carboxyphenoxy)pyrrolidine-2-carboxylic acid |
| ChEMBL | CHEMBL4117901 |
| DrugBank | |
| ZINC | ZINC000223803105
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| PDB chain | 5m2v Chain B Residue 301
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| PDB | 5m2v Design and Synthesis of a Series of l-trans-4-Substituted Prolines as Selective Antagonists for the Ionotropic Glutamate Receptors Including Functional and X-ray Crystallographic Studies of New Subtype Selective Kainic Acid Receptor Subtype 1 (GluK1) Antagonist (2S,4R)-4-(2-Carboxyphenoxy)pyrrolidine-2-carboxylic Acid. |
| Resolution | 3.18 Å |
Binding residue
(original residue number in PDB) | E13 Y61 P88 L89 T90 R95 S141 T142 M189 E190 S193 |
Binding residue
(residue number reindexed from 1) | E9 Y57 P84 L85 T86 R91 S137 T138 M185 E186 S189 |
| Annotation score | 1  |
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| Enzyme Commision number |
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