Structure of PDB 5vcb Chain X Binding Site BS01

Receptor Information
>5vcb Chain X (length=77) Species: 585035 (Escherichia coli S88) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STIEERVKKIIGEQLGVKQEEVTNNASFVEDLGADSLDTVELVMALEEEF
DTEIPDEEAEKITTVQAAIDYINGHQA
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 X 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)		S36 E57 E60
Binding residue
(residue number reindexed from 1)		S36 E57 E60
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D35
Catalytic site (residue number reindexed from 1) D35
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000035 acyl binding
GO:0000036 acyl carrier activity
GO:0005515 protein binding
GO:0008289 lipid binding
GO:0031177 phosphopantetheine binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0008610 lipid biosynthetic process
GO:0009245 lipid A biosynthetic process
GO:0009410 response to xenobiotic stimulus
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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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
UniProtP0A6A8|ACP_ECOLI Acyl carrier protein (Gene Name=acpP)

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