Structure of PDB 6h8j Chain C Binding Site BS03

Receptor Information
>6h8j 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]
MKINRQQYAESYGPTVGDQVRLADTDLWIEVEKDYTTYGDEANFGGGKVL
REGMGENGTYTRTENVLDLLLTNALILDYTGIYKADIGVKDGYIVGIGKG
GNPDIMDGVTPNMIVGTATEVIAAEGKIVTAGGIDTHVHFINPDQVDVAL
ANGITTLFGGGTGPAEGSKATTVTPGPWNIEKMLKSTEGLPINVGILGKG
HGSSIAPIMEQIDAGAAGLKIHEDWGATPASIDRSLTVADEADVQVAIHS
DTLNEAGFLEDTLRAINGRVIHSFHVEGAGGGHAPDIMAMAGHPNVLPSS
TNPTRPFTVNTIDEHLDMLMVCHHLKQNIPEDVAFADSRIRPETIAAEDI
LHDLGIISMMSTDALAMGRAGEMVLRTWQTADKMKKQRGPLAEEKNGSDN
FRAKRYVSKYTINPAIAQGIAHEVGSIEEGKFADLVLWEPKFFGVKADRV
IKGGIIAYAQIGDPSASIPTPQPVMGRRMYGTVGDLIHDTNITFMSKSSI
QQGVPAKLGLKRRIGTVKNCRNIGKKDMKWNDVTTDIDINPETYEVKVDG
EVLTCEPVKELPMAQRYFLF
Ligand information
Ligand ID2PA
InChIInChI=1S/H5N2O2P/c1-5(2,3)4/h(H5,1,2,3,4)
InChIKeyANCLJVISBRWUTR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(N)N
OpenEye OEToolkits 1.5.0NP(=O)(N)O
CACTVS 3.341N[P](N)(O)=O
FormulaH5 N2 O2 P
NameDIAMIDOPHOSPHATE
ChEMBLCHEMBL333905
DrugBank
ZINCZINC000267324716
PDB chain6h8j Chain C Residue 613 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6h8j Insights into Urease Inhibition by N-( n-Butyl) Phosphoric Triamide through an Integrated Structural and Kinetic Approach.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		H137 H139 A170 K220 H222 H249 H275 G280 H323 D363 A366 M367
Binding residue
(residue number reindexed from 1)		H137 H139 A170 K220 H222 H249 H275 G280 H323 D363 A366 M367
Annotation score1
Binding affinityMOAD: Ki=0.62nM
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:6h8j, PDBe:6h8j, PDBj:6h8j
PDBsum6h8j
PubMed30735374
UniProtP41020|URE1_SPOPA Urease subunit alpha (Gene Name=ureC)

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