|
PDB Entry (1qfv) Download |
||
|
Visualizer: MichelaNGLo |
||
| PDB ID: 1qfv | Resolution: 1.36 Å | Exp. Method: X-RAY DIFFRACTION |
| PMID: 10360182 | DOI: 10.1016/S1097-2765(00)80359-7 | |
Protein |
|
| 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: 250.432 | Depth: 14.3492 |
| Hydrophobicity: 0.747573 | Drug Score: 0.135254 |
| Pocket Similarity: Calculate | |
Ligand |
||
 | ||
| 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 |
||
- |