Structure of PDB 2ykl Chain L Binding Site BS01

Receptor Information
>2ykl Chain L (length=200) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTQPPSASGTPGQRVTISCSGSSSNIGSNYVYWYQQLPGTAPKLLIYRN
NQRPSGVPDRFSGSKSGTSASLAISGLRSEDEADYYCAAWDDSLSAWVFG
GGTQLDILGQPKAAPSVTLFPPSSATLVCLISDFYPGAVTVAWKADSSPG
VETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAP
Ligand information
Ligand IDNLD
InChIInChI=1S/C17H25N3O3/c1-3-19-15(21)6-7-16(22)23-12-14-8-10-20(2)17(14)13-5-4-9-18-11-13/h4-5,9,11,14,17H,3,6-8,10,12H2,1-2H3,(H,19,21)/t14-,17-/m0/s1
InChIKeyWOXOYXFKTXCZIL-YOEHRIQHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCNC(=O)CCC(=O)OCC1CCN(C1c2cccnc2)C
CACTVS 3.370CCNC(=O)CCC(=O)OC[CH]1CCN(C)[CH]1c2cccnc2
ACDLabs 12.01O=C(NCC)CCC(=O)OCC2C(c1cccnc1)N(C)CC2
CACTVS 3.370CCNC(=O)CCC(=O)OC[C@@H]1CCN(C)[C@H]1c2cccnc2
OpenEye OEToolkits 1.7.2CCNC(=O)CCC(=O)OC[C@@H]1CCN([C@H]1c2cccnc2)C
FormulaC17 H25 N3 O3
NameNICOTINE-11-YL-METHYL-(4-ETHYLAMINO-4-OXO)-BUTANOATE
ChEMBL
DrugBank
ZINCZINC000098209232
PDB chain2ykl Chain H Residue 1213 [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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PDB2ykl Different Binding Modes of Free and Carrier-Protein-Coupled Nicotine in a Human Monoclonal Antibody.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y34 Y36 W96
Binding residue
(residue number reindexed from 1)		Y33 Y35 W97
Annotation score1
External links