PDB Entry (1ln2)

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Visualizer: MichelaNGLo

PDB ID: 1ln2 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: 1195.9 Depth: 21.175
Hydrophobicity: 0.742938 Drug Score: 0.947866
Pocket Similarity: Calculate
Ligand
Ligand Name:   1,2-DILINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
HET ID:   DLP PubChem:   5288075
DrugBank:   DB04372 ChEMBL:   CHEMBL1232262
Canonical SMILES:   CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
Standard InChI:   InChI=1S/C44H80NO8P/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/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1
Molecular Formula:   C44H80NO8P Mol. Weight:   782.08167 Heavy Atoms:   54
Charge:   0 Is Chiral:   True logP:   12.3464
HBD:   0 HBA:   8 TPSA:   121.0
#Bonds:   54 #Rotatable Bonds:   40 Shape Complexity:   0.77272725
Stereocomplexity:   0.045454547 Ligand Type:   Small Molecule
Binding Affinity
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