PDB Entry (6h3d) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6h3d | Resolution: 2.05 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30901200 | DOI: 10.1021/jacs.9b01676 | |
Protein |
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Protein Name: Staphylopine synthase | |
Protein Class: OXIDOREDUCTASE | |
Uniprot ID/ACC: A0A0H3JT80 (ODH_STAAM) | Organism: Staphylococcus aureus |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 319.424 | Depth: 11.7167 |
Hydrophobicity: 0.763158 | Drug Score: 0.766754 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: D-HISTIDINE | ||
HET ID: DHI | PubChem: 5288059, 5460937 | |
DrugBank: - | ChEMBL: CHEMBL1232218 | |
Canonical SMILES: N[C@@H](C(=O)O)Cc1c[nH]c[nH+]1 | ||
Standard InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1 | ||
Molecular Formula: C6H10N3O2+ | Mol. Weight: 156.1625 | Heavy Atoms: 11 |
Charge: 1 | Is Chiral: True | logP: -0.5165 |
HBD: 4 | HBA: 3 | TPSA: 93.25 |
#Bonds: 14 | #Rotatable Bonds: 3 | Shape Complexity: 0.33333334 |
Stereocomplexity: 0.16666667 | Ligand Type: Small Molecule |
Binding Affinity |
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