Structure of PDB 6b7h Chain A Binding Site BS01 |
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| Ligand ID | CWY |
| InChI | InChI=1S/C16H18N2O6/c1-24-8-4-2-3-7(5-8)13(19)18-9-6-16(17,15(22)23)12-10(9)11(12)14(20)21/h2-5,9-12H,6,17H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t9-,10-,11-,12-,16-/m0/s1 |
| InChIKey | UXNRHIJPZNNDDJ-VZAVHYRXSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | COc1cccc(c1)C(=O)N[CH]2C[C](N)([CH]3[CH]2[CH]3C(O)=O)C(O)=O | | ACDLabs 12.01 | OC(C3(CC(NC(=O)c1cc(OC)ccc1)C2C(C(O)=O)C23)N)=O | | OpenEye OEToolkits 2.0.6 | COc1cccc(c1)C(=O)N[C@H]2C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O)N | | CACTVS 3.385 | COc1cccc(c1)C(=O)N[C@H]2C[C@](N)([C@H]3[C@@H]2[C@@H]3C(O)=O)C(O)=O | | OpenEye OEToolkits 2.0.6 | COc1cccc(c1)C(=O)NC2CC(C3C2C3C(=O)O)(C(=O)O)N |
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| Formula | C16 H18 N2 O6 |
| Name | (1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid |
| ChEMBL | CHEMBL4081453 |
| DrugBank | |
| ZINC |
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| PDB chain | 6b7h Chain A Residue 806
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| PDB | 6b7h Synthesis and Pharmacological Characterization of C4beta-Amide-Substituted 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1 S,2 S,4 S,5 R,6 S)-2-Amino-4-[(3-methoxybenzoyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2794193), a Highly Potent and Selective mGlu3Receptor Agonist. |
| Resolution | 2.82 Å |
Binding residue
(original residue number in PDB) | R64 R68 Y150 S151 A172 S173 T174 Y222 R277 S278 D279 D301 K389 |
Binding residue
(residue number reindexed from 1) | R30 R34 Y95 S96 A117 S118 T119 Y167 R222 S223 D224 D246 K327 |
| Annotation score | 1  |
| Binding affinity | PDBbind-CN: -logKd/Ki=9.03,Ki=0.927nM
BindingDB: EC50=12nM,Ki=0.927000nM |
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| Enzyme Commision number |
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