Structure of PDB 2a2i Chain B Binding Site BS03

Receptor Information
>2a2i Chain B (length=255) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFLVIAGPCAIESEELLLKVGEEIKRLSEKFKEVEFVFKSSFDKANRSSI
HSFRGHGLEYGVKALRKVKEEFGLKITTDIHESWQAEPVAEVADIIQIPA
FLCRQTDLLLAAAKTGRAVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLT
ERGTTFGYNNLVVDFRSLPIMKQWAKVIYDATHSVQLPGGMREFIFPLIR
AAVAVGCDGVFMETHPEPEKALSDASTQLPLSQLEGIIEAILEIREVASK
YYETI
Ligand information
Ligand IDA5P
InChIInChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1
InChIKeyVJDOAZKNBQCAGE-WDCZJNDASA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(COP(=O)(O)O)O)O)O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)CO
OpenEye OEToolkits 1.5.0C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O
FormulaC5 H13 O8 P
NameARABINOSE-5-PHOSPHATE
ChEMBL
DrugBankDB03745
ZINCZINC000003871578
PDB chain2a2i Chain B Residue 2269 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a2i Electronic structure of the metal center in the Cd(2+), Zn(2+), and Cu(2+) substituted forms of KDO8P synthase: implications for catalysis.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		N2048 R2049 S2050 H2185 D2233
Binding residue
(residue number reindexed from 1)		N46 R47 S48 H183 D224
Annotation score2
Binding affinityMOAD: Kd=0.04uM
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
GO:0046364 monosaccharide 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:2a2i, PDBe:2a2i, PDBj:2a2i
PDBsum2a2i
PubMed19228070
UniProtO66496|KDSA_AQUAE 2-dehydro-3-deoxyphosphooctonate aldolase (Gene Name=kdsA)

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