Structure of PDB 4k3h Chain E Binding Site BS01

Receptor Information
>4k3h Chain E (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAVVTQEPSVTVSPGGTVILTCGSSTGAVTSGHYANWFQQKPGQAPRALI
FETDKKYSWTPGRFSGSLLGAKAALTISDAQPEDEAEYYCSLSDVDGYLF
GGGTQLTVL
Ligand information
Ligand ID1OM
InChIInChI=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
InChIKeyZTXGOUSDKAXJJB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3ccc(cc3)O
ACDLabs 12.01Oc1ccc(cc1)C(c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3
CACTVS 3.370CN(C)c1ccc(cc1)C(c2ccc(O)cc2)c3ccc(cc3)N(C)C
FormulaC23 H26 N2 O
Name4-{bis[4-(dimethylamino)phenyl]methyl}phenol
ChEMBL
DrugBank
ZINCZINC000004365605
PDB chain4k3h Chain E Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4k3h Malachite Green Mediates Homodimerization of Antibody VL Domains to Form a Fluorescent Ternary Complex with Singular Symmetric Interfaces.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		Y32 N34 F36 Y55 S89 S91 Y96 F98
Binding residue
(residue number reindexed from 1)		Y34 N36 F38 Y57 S91 S93 Y98 F100
Annotation score1
Binding affinityMOAD: Kd=90pM
External links