Structure of PDB 4o5f Chain A Binding Site BS01

Receptor Information

>4o5f Chain A (length=258) Species: 271848 (Burkholderia thailandensis E264)

MSGVCLLIDAGNSRIKWALADTGRHFVTSGAFEHADDTPDWSTLPAPRGA
WISNVAGDAAAARIDALIDAHWPALPRTVVRACAAQCGVTNGYAEPARLG
SDRWAGLIGAHAAFPGEHLLIATFGTATTLEALRADGRFTGGLIAPGWAL
MMRSLGMHTAQLPTVSIDAATSLLDELAANDAHAPFAIDTPHALSAGCLQ
AQAGLIERAWRDLEKAWKAPVRLVLSGGAADAIVRALTVPHTRHDTLVLT
GLALIAHS

Ligand information

• Ligand ID: PAU
• InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
• InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: CC(C)(CO)C(C(=O)NCCC(=O)O)O
  CACTVS 3.370: CC(C)(CO)[CH](O)C(=O)NCCC(O)=O
  CACTVS 3.370: CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O
  OpenEye OEToolkits 1.7.2: CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
  ACDLabs 12.01: O=C(NCCC(=O)O)C(O)C(C)(C)CO
• Formula: C9 H17 N O5
• Name: PANTOTHENOIC ACID;
  N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE
• ChEMBL: CHEMBL1594
• DrugBank: DB01783
• ZINC: ZINC000005356910
• PDB chain: 4o5f Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4o5f Crystal structure of Type III pantothenate kinase from Burkholderia thailandensis in complex with pantothenate and phosphate
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): Y93 R98 G100 D102 R103
• Binding residue (residue number reindexed from 1): Y93 R98 G100 D102 R103
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.7.1.33: pantothenate kinase.

Gene Ontology

Molecular Function

• GO:0004594 pantothenate kinase activity
• GO:0005524 ATP binding
• GO:0016301 kinase activity

Biological Process

• GO:0015937 coenzyme A biosynthetic process
• GO:0016310 phosphorylation

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:4o5f, PDBe:4o5f, PDBj:4o5f
• PDBsum: 4o5f
• UniProt: Q2T1M2|COAX_BURTA Type III pantothenate kinase (Gene Name=coaX)