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PDB Entry (3g7x) Download |
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Visualizer: MichelaNGLo |
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| PDB ID: 3g7x | Resolution: 1.55 Å | Exp. Method: X-RAY DIFFRACTION |
| PMID: - | DOI: None | |
Protein |
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| Protein Name: Female-specific histamine-binding protein 2 | |
| Protein Class: CELL CYCLE | |
| Uniprot ID/ACC: O77421 (HBP2_RHIAP) | Organism: Rhipicephalus appendiculatus |
| Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
| Volume: 403.648 | Depth: 24.7833 |
| Hydrophobicity: 0.75625 | Drug Score: 0.0413088 |
| Pocket Similarity: Calculate | |
Ligand |
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| Ligand Name: HISTAMINE | ||
| HET ID: HSM | PubChem: 774 | |
| DrugBank: DB05381 | ChEMBL: CHEMBL90 | |
| Canonical SMILES: NCCc1c[nH]cn1 | ||
| Standard InChI: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) | ||
| Molecular Formula: C5H9N3 | Mol. Weight: 111.14506 | Heavy Atoms: 8 |
| Charge: 0 | Is Chiral: False | logP: 0.6112 |
| HBD: 2 | HBA: 2 | TPSA: 54.7 |
| #Bonds: 9 | #Rotatable Bonds: 2 | Shape Complexity: 0.4 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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