Structure of PDB 1h1t Chain B Binding Site BS01

Receptor Information
>1h1t Chain B (length=157) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERV
ALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQL
AHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQ
ALMAKLA
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 chain1h1t Chain B Residue 1163 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1h1t A Novel Adenylate Binding Site Confers Phosphopantetheine Adenylyltransferase Interactions with Coenzyme A
Resolution1.78 Å
Binding residue
(original residue number in PDB)		G9 T10 K42 L73 M74 R88 M105
Binding residue
(residue number reindexed from 1)		G7 T8 K40 L71 M72 R86 M103
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H18 K42 R91 S129
Catalytic site (residue number reindexed from 1) H16 K40 R89 S127
Enzyme Commision number 2.7.7.3: pantetheine-phosphate adenylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004595 pantetheine-phosphate adenylyltransferase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0042802 identical protein binding
Biological Process
GO:0009058 biosynthetic process
GO:0015937 coenzyme A biosynthetic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1h1t, PDBe:1h1t, PDBj:1h1t
PDBsum1h1t
PubMed12837781
UniProtP0A6I6|COAD_ECOLI Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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