PDB Entry (1ln3)

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Visualizer: MichelaNGLo

PDB ID: 1ln3 Resolution: 2.9 Å Exp. Method: X-RAY DIFFRACTION
PMID: 12055623 DOI: 10.1038/nsb812
Protein
Protein Name: Phosphatidylcholine transfer protein
Protein Class: TRANSFERASE
Uniprot ID/ACC: Q9UKL6 (PPCT_HUMAN) Organism: Homo sapiens
Gene Symbol: PCTP Gene ID: 58488
Pocket Descriptors
Volume: 1502.02 Depth: 21.8632
Hydrophobicity: 0.749409 Drug Score: 0.928036
Pocket Similarity: Calculate
Ligand
Ligand Name:   1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
HET ID:   CPL PubChem:   5287971
DrugBank:   DB02306 ChEMBL:   CHEMBL1231901
Canonical SMILES:   CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
Standard InChI:   InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1
Molecular Formula:   C42H80NO8P Mol. Weight:   758.06024 Heavy Atoms:   52
Charge:   0 Is Chiral:   True logP:   12.0142
HBD:   0 HBA:   8 TPSA:   121.0
#Bonds:   52 #Rotatable Bonds:   40 Shape Complexity:   0.85714287
Stereocomplexity:   0.04761905 Ligand Type:   Small Molecule
Binding Affinity
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