Structure of PDB 1mvn Chain A Binding Site BS01

Receptor Information
>1mvn Chain A (length=182) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKPRVLLAASGSVAAIKFGNLCHCFTEWAEVRAVVTKSSLHFLDKLSLPQ
EVTLYTDEDEWSSWNKIGDPVLHIELRRWADVLVIAPLSANTLGKIAGGL
CDNLLTCIIRAWDYTKPLFVAPAMNTLMWNNPFTERHLLSLDELGITLIP
PIKKRLASGDYGNGAMAEPSLIYSTVRLFWES
Ligand information
Ligand IDPCO
InChIInChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5-/t9-/m0/s1
InChIKeyGVPONLWGQFZYSV-UDIARPCQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N\C=C/S
OpenEye OEToolkits 1.5.0CC(C)(CO)[C@H](C(=O)NCCC(=O)N\C=C/S)O
CACTVS 3.341CC(C)(CO)[CH](O)C(=O)NCCC(=O)NC=CS
ACDLabs 10.04O=C(N\C=C/S)CCNC(=O)C(O)C(C)(C)CO
OpenEye OEToolkits 1.5.0CC(C)(CO)C(C(=O)NCCC(=O)NC=CS)O
FormulaC11 H20 N2 O4 S
Name2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3,3-DIMETHYL-BUTYRAMIDE;
PANTOTHENOYLAMINOETHENETHIOL
ChEMBL
DrugBankDB03738
ZINCZINC000103552970
PDB chain1mvn Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mvn Crystal Structure of the Plant PPC Decarboxylase AtHAL3a Complexed with an Ene-thiol Reaction Intermediate
Resolution2.21 Å
Binding residue
(original residue number in PDB)		V30 A31 M141 N142 L173 A174 G181 A182
Binding residue
(residue number reindexed from 1)		V13 A14 M124 N125 L156 A157 G164 A165
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H90 S175
Catalytic site (residue number reindexed from 1) H73 S158
Enzyme Commision number 4.1.1.36: phosphopantothenoylcysteine decarboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004633 phosphopantothenoylcysteine decarboxylase activity
GO:0016831 carboxy-lyase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0042538 hyperosmotic salinity response

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1mvn, PDBe:1mvn, PDBj:1mvn
PDBsum1mvn
PubMed12614618
UniProtQ9SWE5|HAL3A_ARATH Phosphopantothenoylcysteine decarboxylase (Gene Name=HAL3A)

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