Structure of PDB 3und Chain A Binding Site BS03

Receptor Information
>3und Chain A (length=283) Species: 320372 (Burkholderia pseudomallei 1710b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMNVAISPGVTAGNSLPFVLFGGINVLESLDFTLDVCGEYVAVTRKLGI
PFVFKASFDKANRSSIHSYRGVGLDEGLKIFAEVKARFGVPVITDVHEAE
QAAPVAEIADVLQVPAFLARQTDLVVAIAKAGKPVNVKKPQFMSPTQLKH
VVSKCGEVGNDRVMLCERGSSFGYDNLVVDMLGFRQMAETTGGCPVIFDV
THSLQCRDPLGDASGGRRRQVLDLARAGIAVGIAGLFLEAHPDPDRARCD
GPSALPLHQLEGLLSQMKAIDDLVKRMPALEIR
Ligand information
Ligand IDKD0
InChIInChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1
InChIKeyRTNBXJBOAIDPME-SHUUEZRQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(C(C(C(COP(=O)(O)O)O)O)O)O)C(=O)C(=O)O
CACTVS 3.341O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)C(O)CC(=O)C(=O)O
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)C(=O)C(=O)O
CACTVS 3.341O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)CC(=O)C(O)=O
FormulaC8 H15 O11 P
Name3-deoxy-8-O-phosphono-D-manno-oct-2-ulosonic acid
ChEMBL
DrugBank
ZINCZINC000003870009
PDB chain3und Chain A Residue 306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3und Combining functional and structural genomics to sample the essential Burkholderia structome.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K53 K58 N60 R61 S62 Q111 K136 H200 R205 A211 S212 D248
Binding residue
(residue number reindexed from 1)		K55 K60 N62 R63 S64 Q113 K138 H202 R207 A213 S214 D250
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.55: 3-deoxy-8-phosphooctulonate synthase.
Gene Ontology
Molecular Function
GO:0008676 3-deoxy-8-phosphooctulonate synthase activity
GO:0016740 transferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0009103 lipopolysaccharide biosynthetic process
GO:0019294 keto-3-deoxy-D-manno-octulosonic acid 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:3und, PDBe:3und, PDBj:3und
PDBsum3und
PubMed23382856
UniProtQ3JP68

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