Structure of PDB 6b7f Chain A Binding Site BS01

Receptor Information

>6b7f Chain A (length=159) Species: 83333 (Escherichia coli K-12)

QKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEER
VALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQ
LAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVH
QALMAKLAV

Ligand information

• Ligand ID: POP
• InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
• InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: O[P@@](=O)([O-])O[P@@](=O)(O)[O-]
  CACTVS 3.341: O[P]([O-])(=O)O[P](O)([O-])=O
  ACDLabs 10.04: [O-]P(=O)(O)OP([O-])(=O)O
  OpenEye OEToolkits 1.5.0: OP(=O)([O-])OP(=O)(O)[O-]
• Formula: H2 O7 P2
• Name: PYROPHOSPHATE 2-
• PDB chain: 6b7f Chain A Residue 204

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6b7f High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
• Resolution: 2.562 Å
• Binding residue (original residue number in PDB): T10 F11 H18 R91 S128
• Binding residue (residue number reindexed from 1): T9 F10 H17 R90 S127
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): H18 K42 R91 S129
• Catalytic site (residue number reindexed from 1): H17 K41 R90 S128
• 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:0005515 protein binding
• GO:0005524 ATP binding
• GO:0016779 nucleotidyltransferase activity
• GO:0042802 identical protein binding

Biological Process

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

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:6b7f, PDBe:6b7f, PDBj:6b7f
• PDBsum: 6b7f
• PubMed: 29190085
• UniProt: P0A6I6|COAD_ECOLI Phosphopantetheine adenylyltransferase (Gene Name=coaD)