Structure of PDB 3fo9 Chain H Binding Site BS01

Receptor Information
>3fo9 Chain H (length=218) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVKLEESGGGLVQPGGSMKLSCVVSGLTFSRFWMSWVRQSPEKGLEWVAE
IRLKSDNYATHYAESVKGKFTISRDDSKSRLYLQMNSLRTEDTGIYYCKI
YFYSFSYWGQGTLVTVSAAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGY
FPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITC
NVAHPASSTKVDKKIEPR
Ligand information
Ligand IDDIK
InChIInChI=1S/C18H23NO4/c1-13(2)12-16(20)11-8-14-6-9-15(10-7-14)19-17(21)4-3-5-18(22)23/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,21)(H,22,23)
InChIKeySZAPYZUSRJAHQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=CC(=O)CCc1ccc(cc1)NC(=O)CCCC(=O)O)C
CACTVS 3.341CC(C)=CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1
ACDLabs 10.04O=C(O)CCCC(=O)Nc1ccc(cc1)CCC(=O)\C=C(/C)C
FormulaC18 H23 N O4
Name5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid
ChEMBL
DrugBank
ZINCZINC000058638408
PDB chain3fo9 Chain H Residue 500 [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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PDB3fo9 Direct observation of an enamine intermediate in amine catalysis
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W33 K93 Y95 F96 Y97
Binding residue
(residue number reindexed from 1)		W33 K99 Y101 F102 Y103
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3fo9, PDBe:3fo9, PDBj:3fo9
PDBsum3fo9
PubMed19968282
UniProtP01865|GCAM_MOUSE Immunoglobulin heavy constant gamma 2A (Gene Name=Ighg2a)

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