PDB Entry (4eql) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4eql | Resolution: 1.8 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 22628555 | DOI: 10.1126/science.1221863 | |
Protein |
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Protein Name: 4-substituted benzoates-glutamate ligase GH3.12 | |
Protein Class: LIGASE | |
Uniprot ID/ACC: Q9LYU4 (GH312_ARATH) | Organism: Arabidopsis thaliana |
Gene Symbol: - | Gene ID: 831173 |
Pocket Descriptors | |
Volume: 793.344 | Depth: 37.7696 |
Hydrophobicity: 0.675978 | Drug Score: 0.548042 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: ADENOSINE MONOPHOSPHATE | ||
HET ID: AMP | PubChem: 6083 | |
DrugBank: DB00131 | ChEMBL: CHEMBL752 | |
Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O | ||
Standard InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||
Molecular Formula: C10H14N5O7P | Mol. Weight: 347.22122 | Heavy Atoms: 23 |
Charge: 0 | Is Chiral: True | logP: -1.2818 |
HBD: 5 | HBA: 12 | TPSA: 195.88 |
#Bonds: 29 | #Rotatable Bonds: 4 | Shape Complexity: 0.5 |
Stereocomplexity: 0.4 | Ligand Type: Small Molecule |
Binding Affinity |
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- |