Structure of PDB 6jnh Chain A Binding Site BS02

Receptor Information

>6jnh Chain A (length=163) Species: 470 (Acinetobacter baumannii)

MSKTRVIYPGTFDPITNGHVDLVTRASRMFDEVVVAIAIGHHKNPLFSLE
ERVALAQSSLGHLSNVEFVGFDGLLVNFFKEQKATAVLRGLRAVSDFEYE
FQLANMNRQLDPHFEAVFLTPSEQYSFISSTLIREIARLKGDVTKFVPQA
VVEAFERKHQQGW

Ligand information

• Ligand ID: ASC
• InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
• InChIKey: CIWBSHSKHKDKBQ-JLAZNSOCSA-N
• SMILES:
  CACTVS 3.341: OC[CH](O)[CH]1OC(=O)C(=C1O)O
  OpenEye OEToolkits 1.5.0: C(C(C1C(=C(C(=O)O1)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
  CACTVS 3.341: OC[C@H](O)[C@H]1OC(=O)C(=C1O)O
  ACDLabs 10.04: O=C1OC(C(O)=C1O)C(O)CO
• Formula: C6 H8 O6
• Name: ASCORBIC ACID;
  Vitamin C
• ChEMBL: CHEMBL196
• DrugBank: DB00126
• ZINC: ZINC000100006770
• PDB chain: 6jnh Chain A Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6jnh Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Ascorbic acid (Vitamin-C) at 2.0A resolution
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): V147 P148 Q149
• Binding residue (residue number reindexed from 1): V147 P148 Q149
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H19 K43 R92 S130
• Catalytic site (residue number reindexed from 1): H19 K43 R92 S130
• 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:6jnh, PDBe:6jnh, PDBj:6jnh
• PDBsum: 6jnh
• UniProt: A0A059ZFC5