Structure of PDB 1vlh Chain B Binding Site BS01

Receptor Information
>1vlh Chain B (length=158) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKAVYPGSFDPITLGHVDIIKRALSIFDELVVLVTENPRKKCMFTLEERK
KLIEEVLSDLDGVKVDVHHGLLVDYLKKHGIKVLVRGLRAVTDYEYELQM
ALANKKLYSDLETVFLIASEKFSFISSSLVKEVALYGGDVTEWVPPEVAR
ALNEKLKE
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 chain1vlh Chain B Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vlh Crystal structure of Phosphopantetheine adenylyltransferase (TM0741) from Thermotoga maritima at 2.20 A resolution
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G7 S8 T35 N37 K40 L72 R86 M100 N104
Binding residue
(residue number reindexed from 1)		G7 S8 T35 N37 K40 L72 R86 M100 N104
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H16 K40 R89 S127
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:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0015937 coenzyme A 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:1vlh, PDBe:1vlh, PDBj:1vlh
PDBsum1vlh
PubMed
UniProtQ9WZK0|COAD_THEMA Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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