Structure of PDB 1s3t Chain C Binding Site BS01

Receptor Information
>1s3t 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
TNPTRPFTVNTIDEHLDMLMVCHHLKQNIPEDVAFADSRIRPETIAAEDI
LHDLGIISMMSTDALAMGRAGEMVLRTWQTADKMKKQRGPLAEEKNGSDN
FRLKRYVSKYTINPAIAQGIAHEVGSIEEGKFADLVLWEPKFFGVKADRV
IKGGIIAYAQIGDPSASIPTPQPVMGRRMYGTVGDLIHDTNITFMSKSSI
QQGVPAKLGLKRRIGTVKNCRNIGKKDMKWNDVTTDIDINPETYEVKVDG
EVLTCEPVKELPMAQRYFLF
Ligand information
Ligand IDBO3
InChIInChI=1S/BH3O3/c2-1(3)4/h2-4H
InChIKeyKGBXLFKZBHKPEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(O)(O)O
ACDLabs 10.04
CACTVS 3.341		OB(O)O
FormulaB H3 O3
NameBORIC ACID
ChEMBLCHEMBL42403
DrugBankDB11326
ZINCZINC000245189278
PDB chain1s3t Chain C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1s3t Molecular Details of Urease Inhibition by Boric Acid: Insights into the Catalytic Mechanism.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H139 A170 K220 H222 H249 G280 D363
Binding residue
(residue number reindexed from 1)		H139 A170 K220 H222 H249 G280 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1s3t, PDBe:1s3t, PDBj:1s3t
PDBsum1s3t
PubMed15038715
UniProtP41020|URE1_SPOPA Urease subunit alpha (Gene Name=ureC)

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