Structure of PDB 2kr5 Chain A Binding Site BS01

Receptor Information
>2kr5 Chain A (length=89) Species: 5067 (Aspergillus parasiticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMAKGVGVSNEKLDAVMRVVSEESGIALEELTDDSNFADMGIDSLSSMVI
GSRFREDLGLDLGPEFSLFIDCTTVRALKDFMLGSGDAG
Ligand information
Ligand IDPNS
InChIInChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyJDMUPRLRUUMCTL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O7 P S
Name4'-PHOSPHOPANTETHEINE
ChEMBL
DrugBankDB03912
ZINC
PDB chain2kr5 Chain A Residue 90 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2kr5 Solution structure of an acyl carrier protein domain from a fungal type I polyketide synthase.
ResolutionN/A
Binding residue
(original residue number in PDB)		S44 M48 E65
Binding residue
(residue number reindexed from 1)		S44 M48 E65
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.221: noranthrone synthase.
Gene Ontology
Molecular Function
GO:0031177 phosphopantetheine binding

View graph for
Molecular Function
External links
PDB RCSB:2kr5, PDBe:2kr5, PDBj:2kr5
PDBsum2kr5
PubMed20136099
UniProtQ12053|AFLC_ASPPU Norsolorinic acid synthase (Gene Name=aflC)

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