Structure of PDB 4ubp Chain C Binding Site BS01

Receptor Information
>4ubp 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 IDHAE
InChIInChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
InChIKeyRRUDCFGSUDOHDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NO)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(=O)NO
FormulaC2 H5 N O2
NameACETOHYDROXAMIC ACID
ChEMBLCHEMBL734
DrugBankDB00551
ZINCZINC000004658603
PDB chain4ubp Chain C Residue 800 [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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PDB4ubp The complex of Bacillus pasteurii urease with acetohydroxamate anion from X-ray data at 1.55 A resolution.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		H137 A170 K220 H222 H249 H275 D363
Binding residue
(residue number reindexed from 1)		H137 A170 K220 H222 H249 H275 D363
Annotation score1
Binding affinityMOAD: Ki=2.6uM
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
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Biological Process
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Cellular Component
External links
PDB RCSB:4ubp, PDBe:4ubp, PDBj:4ubp
PDBsum4ubp
PubMed10766443
UniProtP41020|URE1_SPOPA Urease subunit alpha (Gene Name=ureC)

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