Structure of PDB 2nxg Chain B Binding Site BS01

Receptor Information
>2nxg 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]
KFLVIAGPNAIESEELLLKVGEEIKRLSEKFKEVEFVFKSSFDKANRSSI
HSFRGHGLEYGVKALRKVKEEFGLKITTDIHESWQAEPVAEVADIIQIPA
FLCRQTDLLLAAAKTGRAVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLT
ERGTTFGYNNLVVDFRSLPIMKQWAKVIYDATHSVQLPGGMREFIFPLIR
AAVAVGCDGVFMETHPEPEKALSDAPTALPLSQLEGIIEAILEIREVASK
YYETI
Ligand information
Ligand ID1NT
InChIInChI=1S/C8H18O15P2/c9-3(1-8(15,7(13)14)23-25(19,20)21)5(11)6(12)4(10)2-22-24(16,17)18/h3-6,9-12,15H,1-2H2,(H,13,14)(H2,16,17,18)(H2,19,20,21)/t3-,4-,5-,6-,8-/m1/s1
InChIKeyFGVVFQVXYXTAAW-HXUQBWEZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)C[C](O)(O[P](O)(O)=O)C(O)=O
CACTVS 3.341O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C[C@@](O)(O[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(C(COP(=O)(O)O)O)O)O)O)C(C(=O)O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)[C@@](C(=O)O)(O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)C(O)CC(O)(OP(=O)(O)O)C(=O)O
FormulaC8 H18 O15 P2
Name(2R,4R,5R,6R,7R)-2,4,5,6,7-PENTAHYDROXY-2,8-BIS(PHOSPHONOOXY)OCTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000034951251
PDB chain2nxg 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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PDB2nxg Structural and Mechanistic Changes along an Engineered Path from Metallo to Nonmetallo 3-Deoxy-d-manno-octulosonate 8-Phosphate Synthases.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		K1041 K1046 N1048 R1049 S1050 P1101 A1102 K1124 R1154 H1185 D1233
Binding residue
(residue number reindexed from 1)		K39 K44 N46 R47 S48 P99 A100 K122 R152 H183 D224
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:2nxg, PDBe:2nxg, PDBj:2nxg
PDBsum2nxg
PubMed17381075
UniProtO66496|KDSA_AQUAE 2-dehydro-3-deoxyphosphooctonate aldolase (Gene Name=kdsA)

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