Structure of PDB 8oom Chain A Binding Site BS01

Receptor Information

>8oom Chain A (length=246) Species: 1912 (Streptomyces hygroscopicus)

HMFDVAKYLRRIGVEGTPPPTLDTLRHLHKRHLMAVPYDNSTAPDRLPAS
RHLTNVPLDLVFGHVVTEGHGGVCYELNRLFHTLLAELGYDVRMVAAAVR
QANGTFGPEREHTFDLVHLDGRTHLVDVGFPGPSYSEPLYLSEEEQHQYG
CSYRVTEHDGYRVVERRPKGSDWQPVYRFRPELADPSGWDAVRLDGTTFR
SRATDNGKIVLIGRRYFTVEDGVERTKVLVKADEFQDVVDLILAGA

Ligand information

• Ligand ID: PNY
• InChI: InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1
• InChIKey: ZNXZGRMVNNHPCA-VIFPVBQESA-N
• SMILES:
  CACTVS 3.370: CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCS
  OpenEye OEToolkits 1.7.0: CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O
  CACTVS 3.370: CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS
  OpenEye OEToolkits 1.7.0: CC(C)(CO)C(C(=O)NCCC(=O)NCCS)O
  ACDLabs 12.01: O=C(NCCS)CCNC(=O)C(O)C(C)(C)CO
• Formula: C11 H22 N2 O4 S
• Name: (2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide;
  pantetheine;
  (R)-2,4-Dihydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethylbutanamide
• ChEMBL: CHEMBL1738861
• ZINC: ZINC000003869684
• PDB chain: 8oom Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8oom Structural and functional studies of geldanamycin amide synthase ShGdmF
• Resolution: 1.82 Å
• Binding residue (original residue number in PDB): Y37 C73 R99 E110
• Binding residue (residue number reindexed from 1): Y38 C74 R100 E111
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016407 acetyltransferase activity

External links

• PDB: RCSB:8oom, PDBe:8oom, PDBj:8oom
• PDBsum: 8oom
• UniProt: Q84G21