Structure of PDB 1gaf Chain L Binding Site BS01

Receptor Information
>1gaf Chain L (length=214) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIQMTQSPSSLSASLGERVSLTCRASQEINGYLGWLQQKPDGTIKRLIYA
ASTLHSGVPKRFSGSRSGSDYSLTISSLESEDFADYYCLQYASYPRTFGG
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 chain1gaf Chain H Residue 218 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gaf The immunological evolution of catalysis.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R46 Y91 R96
Binding residue
(residue number reindexed from 1)		R46 Y91 R96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.00,Kd=10nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003823 antigen binding
Biological Process
GO:0002250 adaptive immune response
GO:0006955 immune response
GO:0016064 immunoglobulin mediated immune response
GO:0050853 B cell receptor signaling pathway
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005886 plasma membrane
GO:0019814 immunoglobulin complex
GO:0070062 extracellular exosome
GO:0071735 IgG immunoglobulin complex
GO:0071738 IgD immunoglobulin complex
GO:0071742 IgE immunoglobulin complex
GO:0071745 IgA immunoglobulin complex
GO:0071753 IgM immunoglobulin complex
GO:0072562 blood microparticle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1gaf, PDBe:1gaf, PDBj:1gaf
PDBsum1gaf
PubMed8599084
UniProtP01834|IGKC_HUMAN Immunoglobulin kappa constant (Gene Name=IGKC)

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