PDB Entry (3tql)

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Visualizer: MichelaNGLo

PDB ID: 3tql Resolution: 1.59 Å Exp. Method: X-RAY DIFFRACTION
PMID: 26033498 DOI: 10.1002/prot.24841
Protein
Protein Name: Arginine-binding protein
Protein Class: SIGNALING PROTEIN
Uniprot ID/ACC: Q83E49 (Q83E49_COXBU) Organism: Coxiella burnetii
Gene Symbol: - Gene ID: 1208366
Pocket Descriptors
Volume: 1071.94 Depth: 24.9576
Hydrophobicity: 0.704 Drug Score: 0.655664
Pocket Similarity: Calculate
Ligand
Ligand Name:   ARGININE
HET ID:   ARG PubChem:   1549073, 5287702, 52941769, 88031296, 59294017, 59904234
DrugBank:   DB04027 ChEMBL:   CHEMBL305959
Canonical SMILES:   OC(=O)[C@H](CCCNC(=[NH2+])N)N
Standard InChI:   InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1
Molecular Formula:   C6H15N4O2+ Mol. Weight:   175.2089 Heavy Atoms:   12
Charge:   1 Is Chiral:   True logP:   -1.3666
HBD:   5 HBA:   5 TPSA:   126.96
#Bonds:   14 #Rotatable Bonds:   6 Shape Complexity:   0.6666667
Stereocomplexity:   0.16666667 Ligand Type:   Small Molecule
Binding Affinity
-