Structure of PDB 1ynk Chain H Binding Site BS01

Receptor Information
>1ynk Chain H (length=219) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVQLLESGAELMKPGASVQISCKATGYTFSEYWIEWVKERPGHGLEWIGE
ILPGSGRTNYREKFKGKATFTADTSSNTAYMQLSSLTSEDSAVYYCTRGY
SSMDYWGQGTSVTVSAAKTTPPSVYPLAPGCGDTTGSSVTLGCLVKGYFP
ESVTVTWNSGSLSSSVHTFPALLQSGLYTMSSSVTVPSSTWPSQTVTCSV
AHPASSTTVDKKLEPSGPI
Ligand information
Ligand IDSC5
InChIInChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1
InChIKeyLPSXGZAUAOMRNU-FZKQIMNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(c1ccccc1)NC(NCC(O)O)Nc2ccc(cc2)CN
ACDLabs 10.04OC(O)CNC(Nc1ccc(cc1)CN)NC(c2ccccc2)C
CACTVS 3.341C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c2ccccc2
OpenEye OEToolkits 1.5.0C[C@H](c1ccccc1)NC(NCC(O)O)Nc2ccc(cc2)CN
CACTVS 3.341C[CH](N[CH](NCC(O)O)Nc1ccc(CN)cc1)c2ccccc2
FormulaC18 H26 N4 O2
Name2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1-PHENYLETHYL]AMINO}METHYL)AMINO]ETHANE-1,1-DIOL;
SC45647
ChEMBL
DrugBankDB04778
ZINCZINC000019331258
PDB chain1ynk Chain H Residue 501 [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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PDB1ynk Cocrystal Structures of NC6.8 Fab Identify Key Interactions for High Potency Sweetener Recognition: Implications for the Design of Synthetic Sweeteners
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W33 E35 E50 R56 N58 Y96 S97 S98
Binding residue
(residue number reindexed from 1)		W33 E35 E50 R57 N59 Y100 S101 S102
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links