Structure of PDB 5cnm Chain A Binding Site BS01 |
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| Ligand ID | 52Q |
| InChI | InChI=1S/C10H12N4O4S/c11-10(8(17)18)1-3(19-9-12-2-13-14-9)4-5(6(4)10)7(15)16/h2-6H,1,11H2,(H,15,16)(H,17,18)(H,12,13,14)/t3-,4+,5+,6+,10+/m1/s1 |
| InChIKey | YSOWRGMLMZQSBX-AVUIYAGVSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | N[C@]1(C[C@@H](Sc2n[nH]cn2)[C@H]3[C@@H]([C@@H]13)C(O)=O)C(O)=O | | ACDLabs 12.01 | C12C(C1C(CC2Sc3nncn3)(C(O)=O)N)C(O)=O | | OpenEye OEToolkits 1.9.2 | c1[nH]nc(n1)S[C@@H]2C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O)N | | OpenEye OEToolkits 1.9.2 | c1[nH]nc(n1)SC2CC(C3C2C3C(=O)O)(C(=O)O)N | | CACTVS 3.385 | N[C]1(C[CH](Sc2n[nH]cn2)[CH]3[CH]([CH]13)C(O)=O)C(O)=O |
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| Formula | C10 H12 N4 O4 S |
| Name | (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid |
| ChEMBL | CHEMBL3616847 |
| DrugBank | |
| ZINC | ZINC000117707409
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| PDB chain | 5cnm Chain A Residue 601
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| PDB | 5cnm Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist. |
| Resolution | 2.84 Å |
Binding residue
(original residue number in PDB) | R64 R68 Y150 S151 A172 S173 T174 K389 |
Binding residue
(residue number reindexed from 1) | R35 R39 Y101 S102 A123 S124 T125 K334 |
| Annotation score | 1  |
| Binding affinity | PDBbind-CN: -logKd/Ki=6.81,Ki=156nM |
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| Enzyme Commision number |
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