PDB Entry (6h3d)

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Visualizer: MichelaNGLo

PDB ID: 6h3d Resolution: 2.05 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30901200 DOI: 10.1021/jacs.9b01676
Protein
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
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
-