Structure of PDB 3n8h Chain A Binding Site BS01

Receptor Information
>3n8h Chain A (length=262) Species: 177416 (Francisella tularensis subsp. tularensis SCHU S4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMIIADNIKQFHSIRNSLIKQQKIGFVPTMGALHNGHISLIKKAKSENDV
VIVSIFVNPTQFNNPNDYQTYPNQLQQDIQILASLDVDVLFNPSEKDIYP
DGNLLRIEPKLEIANILEGKSRPGHFSGMLTVVLKLLQITKPNNLYLGEK
DYQQVMLIKQLVKDFFINTKIIVCPTQRQPSGLPLSSRNKNLTSTDIEIA
NKIYEILRQDDFSNLEELTNKINSTGAKLQYIQKLNNRIFLAFYIGKVRL
IDNFLKETGPSC
Ligand information
Ligand IDPRO
InChIInChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKeyONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C[C@H](NC1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCN1
CACTVS 3.341OC(=O)[CH]1CCCN1
OpenEye OEToolkits 1.5.0C1CC(NC1)C(=O)O
ACDLabs 10.04O=C(O)C1NCCC1
FormulaC5 H9 N O2
NamePROLINE
ChEMBLCHEMBL54922
DrugBankDB00172
ZINCZINC000000895360
PDB chain3n8h Chain A Residue 271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n8h Crystal Structure of Pantoate-beta-alanine Ligase from Francisella tularensis
Resolution2.001 Å
Binding residue
(original residue number in PDB)		M29 Q60 R121 H124 D150 Q153 R187
Binding residue
(residue number reindexed from 1)		M30 Q61 R122 H125 D151 Q154 R188
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M29 H33 H36 Q76 D77 I80 K149 S185 S186 R187
Catalytic site (residue number reindexed from 1) M30 H34 H37 Q77 D78 I81 K150 S186 S187 R188
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
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0009058 biosynthetic process
GO:0015940 pantothenate biosynthetic process
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:3n8h, PDBe:3n8h, PDBj:3n8h
PDBsum3n8h
PubMed
UniProtQ5NF57|PANC_FRATT Pantothenate synthetase (Gene Name=panC)

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