Structure of PDB 1fxq Chain B Binding Site BS02

Receptor Information
>1fxq Chain B (length=262) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFLVIAGPCAIESEELLLKVGEEIKRLSEKFKEVEFVFKSSFDKANRSSI
HSFRGHGLEYGVKALRKVKEEFGLKITTDIHESWQAEPVAEVADIIQIPA
FLCRQTDLLLAAAKTGRAVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLT
ERGTTFGYNNLVVDFRSLPIMKQWAKVIYDATHSVQLPGGLGDKSGGMRE
FIFPLIRAAVAVGCDGVFMETHPEPEKALSDASTQLPLSQLEGIIEAILE
IREVASKYYETI
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 chain1fxq 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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PDB1fxq Substrate and metal complexes of 3-deoxy-D-manno-octulosonate-8-phosphate synthase from Aquifex aeolicus at 1.9-A resolution. Implications for the condensation mechanism.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K2046 N2048 R2049 S2050 K2196 S2197 D2233
Binding residue
(residue number reindexed from 1)		K44 N46 R47 S48 K194 S195 D231
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
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:1fxq, PDBe:1fxq, PDBj:1fxq
PDBsum1fxq
PubMed11115499
UniProtO66496|KDSA_AQUAE 2-dehydro-3-deoxyphosphooctonate aldolase (Gene Name=kdsA)

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