Structure of PDB 1xrf Chain A Binding Site BS01

Receptor Information
>1xrf Chain A (length=363) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WMLKLIVKNGYVIDPSQNLEGEFDILVENGKIKKIDKNILVPEAEIIDAK
GLIVCPGFIDIHVHLRDPGQTYKEDIESGSRCAVAGGFTTIVCMPNTNPP
IDNTTVVNYILQKSKSVGLCRVLPTGTITKGRKGKEIADFYSLKEAGCVA
FTDDGSPVMDSSVMRKALELASQLGVPIMDHAEEIQIARDGILAQRTGGH
VHIQHVSTKLSLEIIEFFKEKGVKITCEVNPNHLLDRLALIEGVKRGIID
CFATDHAPHQTMPGIIGLQTALPSALELYRKGIISLKKLIEMFTINPARI
IGVDLGTLKLGSPADITIFDPNKEWILNEETNLSKSRNTPLWGKVLKGKV
IYTIKDGKMVYKD
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 chain1xrf Chain A Residue 1423 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xrf The crystal structure of a novel, latent dihydroorotase from Aquifex aeolicus at 1.7A resolution
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H61 H63 D153
Binding residue
(residue number reindexed from 1)		H62 H64 D154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H61 H63
Catalytic site (residue number reindexed from 1) H62 H64
Enzyme Commision number 3.5.2.3: dihydroorotase.
Gene Ontology
Molecular Function
GO:0004038 allantoinase activity
GO:0004151 dihydroorotase activity
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0016812 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
GO:0046872 metal ion binding
Biological Process
GO:0006145 purine nucleobase catabolic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1xrf, PDBe:1xrf, PDBj:1xrf
PDBsum1xrf
PubMed15826652
UniProtO66990|PYRC_AQUAE Dihydroorotase (Gene Name=pyrC)

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