PDB Entry (6pw5) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6pw5 | Resolution: 3.45 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31519888 | DOI: 10.1038/s41467-019-12121-9 | |
Protein |
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Protein Name: TRP-like ion channel | |
Protein Class: TRANSPORTER | |
Uniprot ID/ACC: Q0Z852 (Q0Z852_CHLRE) | Organism: Chlamydomonas reinhardtii |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 193.536 | Depth: 38.3558 |
Hydrophobicity: 0.6759 | Drug Score: 0.00825619 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE | ||
HET ID: PCW | PubChem: 448653 | |
DrugBank: DB03690 | ChEMBL: CHEMBL1235187 | |
Canonical SMILES: CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCC[N+](C)(C)C)O | ||
Standard InChI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1 | ||
Molecular Formula: C44H85NO8P+ | Mol. Weight: 787.12134 | Heavy Atoms: 54 |
Charge: 1 | Is Chiral: True | logP: 12.3562 |
HBD: 1 | HBA: 8 | TPSA: 118.17 |
#Bonds: 54 | #Rotatable Bonds: 42 | Shape Complexity: 0.8636364 |
Stereocomplexity: 0.045454547 | Ligand Type: Small Molecule |
Binding Affinity |
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