Structure of PDB 1o68 Chain E Binding Site BS01

Receptor Information
>1o68 Chain E (length=249) 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
AELMAAGAHMVKLEGGVWMAETTEFLQMRGIPVCAHIGLTPQSVFAAQAL
LNDAKAHDDAGAAVVLMECVLAELAKKVTETVSCPTIGIGAGADCDGQVL
VMHDMLGIFPGKTAKFVKNFMQGHDSVQAAVRAYVAEVKAKTFPAAEHI
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 E 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)		L40 G42 D43 S44 K111
Binding residue
(residue number reindexed from 1)		L41 G43 D44 S45 K112
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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