Structure of PDB 8i8j Chain B Binding Site BS01

Receptor Information

>8i8j Chain B (length=166) Species: 399742 (Enterobacter sp. 638)

GLVARGSMSTKAIYPGTFDPITNGHIDIITRAASMFDRVILAIAASPSKK
PMFDLEERVALATTALQHLPNVEVMGFSDLMANFARAQQANILIRGLRAV
ADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHAGDVT
HFLPANVHQALMEKLK

Ligand information

• Ligand ID: PAE
• InChI: InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
• InChIKey: XUYJLQHKOGNDPB-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C(=O)O)P(=O)(O)O
  ACDLabs 10.04: O=C(O)CP(=O)(O)O
  CACTVS 3.341: OC(=O)C[P](O)(O)=O
• Formula: C2 H5 O5 P
• Name: PHOSPHONOACETIC ACID
• ChEMBL: CHEMBL50300
• DrugBank: DB02823
• ZINC: ZINC000003869741
• PDB chain: 8i8j Chain B Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8i8j Crystal structure of the ternary complex of Phosphopantetheine adenylyltransferase (PPAT) from Enterobacter sp. with Coenzyme-A and Phosphonoacetic acid at 2.07 A resolution.
• Resolution: 2.07 Å
• Binding residue (original residue number in PDB): H18 S128 S129 S130
• Binding residue (residue number reindexed from 1): H25 S135 S136 S137
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.3: pantetheine-phosphate adenylyltransferase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004595 pantetheine-phosphate adenylyltransferase activity
• GO:0005524 ATP binding
• GO:0016779 nucleotidyltransferase activity

Biological Process

• GO:0009058 biosynthetic process
• GO:0015937 coenzyme A biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:8i8j, PDBe:8i8j, PDBj:8i8j
• PDBsum: 8i8j
• UniProt: A4W515|COAD_ENT38 Phosphopantetheine adenylyltransferase (Gene Name=coaD)