Structure of PDB 1kel Chain L Binding Site BS01

Receptor Information
>1kel Chain L (length=217) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLMTQTPLSLPVSLGDQASISCRFSQSIVHSNGNTYLEWYLQKSGQSPK
LLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCFQGSHVP
RTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCE
ATHKTSTSPIVKSFNRN
Ligand information
Ligand IDAAH
InChIInChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)
InChIKeyRWVBLRUMXIXUAR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c1ccc(cc1)CN(CP(=O)(O)O)CCCCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1C[N@@](CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]
CACTVS 3.341OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)C[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]
FormulaC13 H19 N2 O7 P
Name1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID
ChEMBL
DrugBankDB07329
ZINCZINC000002043437
PDB chain1kel Chain H Residue 219 [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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PDB1kel Insights into antibody catalysis: structure of an oxygenation catalyst at 1.9-angstrom resolution.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y37 F94 G96
Binding residue
(residue number reindexed from 1)		Y37 F94 G96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.28,Kd=52nM
External links