Structure of PDB 5vcb Chain S Binding Site BS01

Receptor Information
>5vcb Chain S (length=122) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AILGLGTDIVEIARIEAVIARSGDRLARRVLSDNEWAIWKTHHQPVRFLA
KRFAVKEAAAKAFGRNGLAFNQFEVFNDELGKPRLRLWGEALKLAEKLGV
ANMHVTLADERHYACATVIIES
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 chain5vcb Chain V Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vcb Structure, High Affinity, and Negative Cooperativity of the Escherichia coli Holo-(Acyl Carrier Protein):Holo-(Acyl Carrier Protein) Synthase Complex.
Resolution4.1 Å
Binding residue
(original residue number in PDB)		E58 K62
Binding residue
(residue number reindexed from 1)		E57 K61
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K62 D113
Catalytic site (residue number reindexed from 1) K61 D109
Enzyme Commision number 2.7.8.7: holo-[acyl-carrier-protein] synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008897 holo-[acyl-carrier-protein] synthase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5vcb, PDBe:5vcb, PDBj:5vcb
PDBsum5vcb
PubMed29054754
UniProtP24224|ACPS_ECOLI Holo-[acyl-carrier-protein] synthase (Gene Name=acpS)

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