Structure of PDB 3uy4 Chain A Binding Site BS02

Receptor Information
>3uy4 Chain A (length=283) Species: 192222 (Campylobacter jejuni subsp. jejuni NCTC 11168 = ATCC 700819) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMQVITSVKEAKQIVKDWKSHQLSIGYVPTMGFLHDGHLSLVKHAKTQDK
VIVSIFVNPMQFGPNEDFSSYPRDLERDIKMCQDNGVDMVFIPDATQMYL
KNFSTYVDMNTITDKLCGAKRPGHFRGVCTVLTKFFNILNPDIVYMGQKD
AQQCVVVRHMVDDLNFDLKIQICPIIREEDGLAKSSRNVYLSKEERKASL
AISQSIFLAEKLVREGEKNTSKIIQAMKDILEKEKLIKIDYIELVDFNTM
ENIENITDNVLGAVAAFVGKTRLIDNFLVQGLK
Ligand information
Ligand IDPAU
InChIInChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
InChIKeyGHOKWGTUZJEAQD-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(CO)C(C(=O)NCCC(=O)O)O
CACTVS 3.370CC(C)(CO)[CH](O)C(=O)NCCC(O)=O
CACTVS 3.370CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O
OpenEye OEToolkits 1.7.2CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
ACDLabs 12.01O=C(NCCC(=O)O)C(O)C(C)(C)CO
FormulaC9 H17 N O5
NamePANTOTHENOIC ACID;
N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE
ChEMBLCHEMBL1594
DrugBankDB01783
ZINCZINC000005356910
PDB chain3uy4 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3uy4 Crystal Structure of Pantoate--Beta-Alanine Ligase from Campylobacter jejuni complexed with AMP and vitamin B5
Resolution1.851 Å
Binding residue
(original residue number in PDB)		T29 M30 Q60 V130 D149 Q152 R186
Binding residue
(residue number reindexed from 1)		T30 M31 Q61 V131 D150 Q153 R187
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) M30 H34 H37 R76 D77 M80 K148 S184 S185 R186
Catalytic site (residue number reindexed from 1) M31 H35 H38 R77 D78 M81 K149 S185 S186 R187
Enzyme Commision number 6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).
Gene Ontology
Molecular Function
GO:0004592 pantoate-beta-alanine ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0015940 pantothenate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3uy4, PDBe:3uy4, PDBj:3uy4
PDBsum3uy4
PubMed
UniProtQ9PIK2|PANC_CAMJE Pantothenate synthetase (Gene Name=panC)

[Back to BioLiP]