PDB Entry (6pw5)

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Visualizer: MichelaNGLo

PDB ID: 6pw5 Resolution: 3.45 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31519888 DOI: 10.1038/s41467-019-12121-9
Protein
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
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
-