Structure of PDB 1rjr Chain A Binding Site BS01

Receptor Information
>1rjr Chain A (length=474) Species: 511 (Alcaligenes faecalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFDYILSGGTVIDGTNAPGRLADVGVRGDRIAAVGDLSASSARRRIDVAG
KVVSPGFIDSHTHDDNYLLKHRDMTPKISQGVTTVVTGNCGISLAPLAHA
NPPAPLDLLDEGGSFRFARFSDYLEALRAAPPAVNAACMVGHSTLRAAVM
PDLRREATADEIQAMQALADDALASGAIGISTGAFYPPAAHASTEEIIEV
CRPLITHGGVYATHMRDEGEHIVQALEETFRIGRELDVPVVISHHKVMGK
LNFGRSKETLALIEAAMASQDVSLDAYPYVAGSTMLKQDRVLLAGRTLIT
WCKPYPELSGRDLEEIAAERGKSKYDVVPELQPAGAIYFMMDEPDVQRIL
AFGPTMIGSAGLPHDERPHPRLWGTFPRVLGHYSRDLGLFPLETAVWKMT
GLTAAKFGLAERGQVQPGYYADLVVFDPATVADSATFEHPTERAAGIHSV
YVNGAAVWEDQSFTGQHAGRVLNR
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain1rjr Chain A Residue 601 [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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PDB1rjr The functional role of the binuclear metal center in D-aminoacylase: one-metal activation and second-metal attenuation.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C96 H220 H250
Binding residue
(residue number reindexed from 1)		C90 H214 H244
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.81: N-acyl-D-amino-acid deacylase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0016811 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
GO:0046872 metal ion binding
GO:0047420 N-acyl-D-amino-acid deacylase activity

View graph for
Molecular Function
External links
PDB RCSB:1rjr, PDBe:1rjr, PDBj:1rjr
PDBsum1rjr
PubMed14736882
UniProtQ9AGH8

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