Structure of PDB 3guz Chain A Binding Site BS01

Receptor Information
>3guz Chain A (length=165) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLIIETLPLLRQQIRRLRMEGKRVALVPTMGNLHDGHMKLVDEAKARADV
VAVSIFVNPMQFDRPEDLARYPRTLQEDCEKLNKRKVDLVFAPSVKEIYP
NGTETHTYVDVPGGHFRGVSTIVSKLFNLVQPDIACFGEKDFQQLALIRK
MVADMGFDIEIVGVP
Ligand information
Ligand IDPAF
InChIInChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1
InChIKeyOTOIIPJYVQJATP-BYPYZUCNSA-M
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO)[CH](O)C([O-])=O
OpenEye OEToolkits 1.5.0CC(C)(CO)C(C(=O)[O-])O
OpenEye OEToolkits 1.5.0CC(C)(CO)[C@H](C(=O)[O-])O
CACTVS 3.341CC(C)(CO)[C@@H](O)C([O-])=O
ACDLabs 10.04O=C([O-])C(O)C(C)(C)CO
FormulaC6 H11 O4
NamePANTOATE;
2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE
ChEMBL
DrugBankDB01930
ZINC
PDB chain3guz Chain A Residue 177 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3guz X-ray crystallographic and NMR studies of pantothenate synthetase provide insights into the mechanism of homotropic inhibition by pantoate
Resolution1.67 Å
Binding residue
(original residue number in PDB)		P28 T29 M30 Q61 I133 Q155
Binding residue
(residue number reindexed from 1)		P28 T29 M30 Q61 I122 Q144
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=4.38,Kd=42uM
Enzymatic activity
Catalytic site (original residue number in PDB) M30 H34 H37 E77 D78 K81 K151
Catalytic site (residue number reindexed from 1) M30 H34 H37 E77 D78 K81 K140
Enzyme Commision number 6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004592 pantoate-beta-alanine ligase activity
Biological Process
GO:0009058 biosynthetic process
GO:0015940 pantothenate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3guz, PDBe:3guz, PDBj:3guz
PDBsum3guz
PubMed20059543
UniProtP31663|PANC_ECOLI Pantothenate synthetase (Gene Name=panC)

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