Structure of PDB 1o68 Chain B Binding Site BS01

Receptor Information
>1o68 Chain B (length=262) Species: 491 (Neisseria meningitidis serogroup B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLITVNTLQKMKAAGEKIAMLTAYESSFAALMDDAGVEMLLVGDSLGMAV
QGRKSTLPVSLRDMCYHTECVARGAKNAMIVSDLPFGAYQQSKEQAFAAA
AELMAAGAHMVKLEGGVWMAETTEFLQMRGIPVCAHIGLTPQSVFAFGGY
KVQGRGGKAQALLNDAKAHDDAGAAVVLMECVLAELAKKVTETVSCPTIG
IGAGADCDGQVLVMHDMLGIFPGKTAKFVKNFMQGHDSVQAAVRAYVAEV
KAKTFPAAEHIF
Ligand information
Ligand IDKIV
InChIInChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKeyQHKABHOOEWYVLI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(C(=O)O)C(C)C
CACTVS 3.341CC(C)C(=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C(=O)C(=O)O
FormulaC5 H8 O3
Name3-METHYL-2-OXOBUTANOIC ACID;
ALPHA-KETOISOVALERIC ACID;
KETOVALINE
ChEMBLCHEMBL146554
DrugBankDB04074
ZINCZINC000001532553
PDB chain1o68 Chain B Residue 275 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1o68 Structural analysis of a set of proteins resulting from a bacterial genomics project
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G42 D43 S44
Binding residue
(residue number reindexed from 1)		G43 D44 S45
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.2.11: 3-methyl-2-oxobutanoate hydroxymethyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003864 3-methyl-2-oxobutanoate hydroxymethyltransferase activity
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0015940 pantothenate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1o68, PDBe:1o68, PDBj:1o68
PDBsum1o68
PubMed16021622
UniProtQ9JZW6|PANB_NEIMB 3-methyl-2-oxobutanoate hydroxymethyltransferase (Gene Name=panB)

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