Structure of PDB 8hfd Chain C Binding Site BS01

Receptor Information
>8hfd Chain C (length=448) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFDLIIKNGTVILENEARVVDIAVKGGKIAAIGQDLGDAKEVMDASGLVV
SPGMVDAHTHISEPGRSHWEGYETGTRAAAKGGITTMIEMPLNQLPATVD
RASIELKFDAAKGKLTIDAAQLGGLVSYNIDRLHELDEVGVVGFKCFVAR
GIDNDFRDVNDWQFFKGAQKLGELGQPVLVHCENALICDELGEEAKREGR
VTAHDYVASRPVFTEVEAIRRVLYLAKVAGCRLHVCHVSSPEGVEEVTRA
RQEGQDVTCESCPHYFVLDTDQFEEIGTLAKCSPPIRDLENQKGMWEKLF
NGEIDCLVSDHSPCPPEMKAGNIMEAWGGIAGLQNCMDVMFDEAVQKRGM
SLPMFGKLMATNAADIFGLQQKGRIAPGKDADFVFIQPNSSYVLTNDDLE
YRHKVSPYVGRTIGARITKTILRGDVIYDIEQGFPVAPKGQFILKHQQ
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 chain8hfd Chain C Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hfd Crystal Structure of Allantoinase from Escherichia coli BL21: A Molecular Insight into a Role of the Active Site Loops in Catalysis.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		H59 H61 K146 D315
Binding residue
(residue number reindexed from 1)		H58 H60 K145 D310
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.2.5: allantoinase.
Gene Ontology
Molecular Function
GO:0004038 allantoinase activity
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0046872 metal ion binding
GO:0050897 cobalt ion binding
Biological Process
GO:0000256 allantoin catabolic process
GO:0006144 purine nucleobase metabolic process
GO:0006145 purine nucleobase catabolic process
GO:0009442 allantoin assimilation pathway
Cellular Component
GO:0005737 cytoplasm

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Biological Process
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Cellular Component
External links
PDB RCSB:8hfd, PDBe:8hfd, PDBj:8hfd
PDBsum8hfd
PubMed36677881
UniProtP77671|ALLB_ECOLI Allantoinase (Gene Name=allB)

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