Structure of PDB 3q12 Chain A Binding Site BS01

Receptor Information
>3q12 Chain A (length=285) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMLIIETLPLLRQQIRRWRQEGKRIALVPTMGNLHEGHMTLVDEAKTRAD
VVVVTIFVNPLQFERPDDLAHYPRTLQEDCEKLTRHGADLVFAPAAADIY
PAGLEKQTYVDVPALSTILEGASRPGHFRGVSTIVSKLFNLIQPDVACFG
EKDYQQLALIRKMVADMGYDINIVGVPTVRAKDGLALSSRNGYLTEEERQ
IAPQLSKIMWALAEKMALGERQIDALLEEAAAQLLRVGFTPDELFIRDAE
TLQPLTVDSQQAVILMAAWLGKARLIDNQLVDLRH
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 chain3q12 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q12 Pantoate-beta-alanine ligase from Yersinia pestis.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		P28 T29 Q61 I133
Binding residue
(residue number reindexed from 1)		P29 T30 Q62 I134
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) M30 H34 H37 E77 D78 K81 K151 S187 S188 R189
Catalytic site (residue number reindexed from 1) M31 H35 H38 E78 D79 K82 K152 S188 S189 R190
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3q12, PDBe:3q12, PDBj:3q12
PDBsum3q12
PubMed
UniProtQ8ZBK7|PANC_YERPE Pantothenate synthetase (Gene Name=panC)

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