PDB Entry (4k3h)

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Visualizer: MichelaNGLo

PDB ID: 4k3h Resolution: 2.45 Å Exp. Method: X-RAY DIFFRACTION
PMID: 23978698 DOI: 10.1016/j.jmb.2013.08.014
Protein
Protein Name: Immunoglobulin lambda variable domain L5(L89S)
Protein Class: ANTIBODY
Uniprot ID/ACC: - Organism: Homo sapiens
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 291.52 Depth: 12.7563
Hydrophobicity: 0.712871 Drug Score: 0.382055
Pocket Similarity: Calculate
Ligand
Ligand Name:   4-{bis[4-(dimethylamino)phenyl]methyl}phenol
HET ID:   1OM PubChem:   221110
DrugBank:   - ChEMBL:   -
Canonical SMILES:   Oc1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
Standard InChI:   InChI=1S/C23H26N2O/c1-24(2)20-11-5-17(6-12-20)23(19-9-15-22(26)16-10-19)18-7-13-21(14-8-18)25(3)4/h5-16,23,26H,1-4H3
Molecular Formula:   C23H26N2O Mol. Weight:   346.46533 Heavy Atoms:   26
Charge:   0 Is Chiral:   False logP:   4.7044
HBD:   1 HBA:   3 TPSA:   26.71
#Bonds:   28 #Rotatable Bonds:   5 Shape Complexity:   0.2173913
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Kd : 90 nM
Binding MOAD Kd : 90 nM