Structure of PDB 1ie7 Chain C Binding Site BS02

Receptor Information
>1ie7 Chain C (length=570) Species: 1474 (Sporosarcina pasteurii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKINRQQYAESYGPTVGDEVRLADTDLWIEVEKDYTTYGDEVNFGGGKVL
REGMGENGTYTRTENVLDLLLTNALILDYTGIYKADIGVKDGYIVGIGKG
GNPDIMDGVTPNMIVGTATEVIAAEGKIVTAGGIDTHVHFINPDQVDVAL
ANGITTLFGGGTGPAEGSKATTVTPGPWNIEKMLKSTEGLPINVGILGKG
HGSSIAPIMEQIDAGAAGLKIHEDWGATPASIDRSLTVADEADVQVAIHS
DTLNEAGFLEDTLRAINGRVIHSFHVEGAGGGHAPDIMAMAGHPNVLPSS
TNPTRPFTVNTIDEHLDMLMVCHHLKNNIPEDVAFADSRIRPETIAAEDI
LHDLGIISMMSTDALAMGRAGEMVLRTWQTADKMKKQRGPLAEEKNGSDN
FRLKRYVSKYTINPAIAQGIAHEVGSIEEGKFADLVLWEPKFFGVKADRV
IKGGIIAYAQIGDPSASIPTPQPVMGRRMYGTVGDLIHDTNITFMSKSSI
QQGVPAKLGLKRRIGTVKNCRNIGKKDMKWNDVTTDIDINPETYEVKVDG
EVLTCEPVKELPMAQRYFLF
Ligand information
Ligand IDNI
InChIInChI=1S/Ni/q+2
InChIKeyVEQPNABPJHWNSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ni++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ni+2]
FormulaNi
NameNICKEL (II) ION
ChEMBL
DrugBankDB14204
ZINC
PDB chain1ie7 Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ie7 Structure-based rationalization of urease inhibition by phosphate: novel insights into the enzyme mechanism.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		H137 H139 K220 D363
Binding residue
(residue number reindexed from 1)		H137 H139 K220 D363
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H137 H139 K220 H222 D224 H249 H275 H323 R339 D363
Catalytic site (residue number reindexed from 1) H137 H139 K220 H222 D224 H249 H275 H323 R339 D363
Enzyme Commision number 3.5.1.5: urease.
Gene Ontology
Molecular Function
GO:0009039 urease activity
GO:0016151 nickel cation binding
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
GO:0046872 metal ion binding
Biological Process
GO:0043419 urea catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1ie7, PDBe:1ie7, PDBj:1ie7
PDBsum1ie7
PubMed11713685
UniProtP41020|URE1_SPOPA Urease subunit alpha (Gene Name=ureC)

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