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BioLiP

Structure of PDB 2ajv Chain L Binding Site BS01

Receptor Information
>2ajv Chain L (length=216) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIVITQDELSNPVTSGESVSISCRSSRSLLYKDGRTYLNWFLQRPGQSPQ
LLIYLMSTRASGVSDRFSGSGSGTDFTLEISRVKAEDVGVYYCQQFVEYP
FTFGSGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCE
ATHKTSTSPIVKSFNR
Ligand information
Ligand IDCOC
InChIInChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKeyZPUCINDJVBIVPJ-LJISPDSOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC
CACTVS 3.341COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
CACTVS 3.341COC(=O)[CH]1[CH](C[CH]2CC[CH]1N2C)OC(=O)c3ccccc3
OpenEye OEToolkits 1.5.0C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC
ACDLabs 10.04O=C(OC)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2
FormulaC17 H21 N O4
NameCOCAINE
ChEMBLCHEMBL370805
DrugBankDB00907
ZINCZINC000003875336
PDB chain2ajv Chain L 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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PDB2ajv Complete reaction cycle of a cocaine catalytic antibody at atomic resolution.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Y27D Y32 F91 V92 F96
Binding residue
(residue number reindexed from 1)		Y31 Y37 F96 V97 F101
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0030183 B cell differentiation
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane

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Biological Process
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Cellular Component
External links
PDB RCSB:2ajv, PDBe:2ajv, PDBj:2ajv
PDBsum2ajv
PubMed16472740
UniProtP01837|IGKC_MOUSE Immunoglobulin kappa constant (Gene Name=Igkc)

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