Structure of PDB 1aj7 Chain L Binding Site BS01

Receptor Information
>1aj7 Chain L (length=214) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIQMTQSPSSLSASLGERVSLTCRASQEISGYLSWLQQKPDGTIKRLIYA
ASTLDSGVPKRFSGSRSGSDYSLTISSLESEDFADYYCLQYASYPRTFGG
GTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKV
DNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQG
LSSPVTKSFNRGEC
Ligand information
Ligand IDNPE
InChIInChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1
InChIKeyXVVZSEXTAACTPS-UHFFFAOYSA-M
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CCCC[P]([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCCC(=O)O)[O-]
ACDLabs 10.04O=P([O-])(Oc1ccc(cc1)[N+]([O-])=O)CCCCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])O[P@@](=O)(CCCCC(=O)O)[O-]
FormulaC11 H13 N O7 P
Name5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID
ChEMBL
DrugBankDB08296
ZINC
PDB chain1aj7 Chain H Residue 217 [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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PDB1aj7 Structural insights into the evolution of an antibody combining site.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L89 Y94 R96 F98
Binding residue
(residue number reindexed from 1)		L89 Y94 R96 F98
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.87,Kd=135uM
External links