Structure of PDB 4uph Chain B Binding Site BS01

Receptor Information

>4uph Chain B (length=504) Species: 311403 (Rhizobium rhizogenes K84)

RPNVLLISADQWRGDCLSAVGHASVKTPNVDALAQDGVLFTRHFAGTAPA
SPARATLYTGLYQMNHRVCRNGSPLDARFDNLALAARRGGYDPTLFGYTD
TAPDPRGMDPNDPHLTTYEGVLPGFSARQLLPEHEKQWLSWLRSRGHPEA
TSRDIHIPVGATPGEISDVAPAYSKDETQTAFLAGEFIRWLGEQDAPWFA
HVSFLRPHPPFSVPEPYNRMFTPSDGPAFARAANREAEQAVHPLLAFALP
LIGKDSFIYGGEGSASDWTSEDLSAIRAIYYGMIAEVDTQLGRIWQALKN
VGAWDDTLIIFTSDHAEMMGDHWMLGKGGFFDGSYHVPLVIRDPGHPGGA
GRQVERFTSAADIFPTLCDRLGLVPDNHLDGGTLVPFLEGGEPEGWRDAA
FWEFDFRDIAKGEAERHFGLKSNACNLAVIRDERFKYVHFAGLPPLLYDL
AKDPMELTNVAADADYAAVRLGYAEKLLSLRAQHLDQTLAYTELTEKGPV
SRRP

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 4uph Chain B Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uph Balancing Specificity and Promiscuity in Enzyme Evolution: Multidimensional Activity Transitions in the Alkaline Phosphatase Superfamily.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): D24 X64 D328 H329
• Binding residue (residue number reindexed from 1): D10 X50 D314 H315
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): D24 Q25 A64 R68 Y112 D114 F139 H222 D328 H329 K341
• Catalytic site (residue number reindexed from 1): D10 Q11 A50 R54 Y98 D100 F125 H208 D314 H315 K327

Gene Ontology

Molecular Function

• GO:0008484 sulfuric ester hydrolase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4uph, PDBe:4uph, PDBj:4uph
• PDBsum: 4uph
• PubMed: 30497259
• UniProt: B9JE48