Structure of PDB 1pcw Chain A Binding Site BS01

Receptor Information
>1pcw Chain A (length=257) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKFLVIAGPCAIESEELLLKVGEEIKRLSEKFKEVEFVFKSSFDKANRSS
IHSFRGHGLEYGVKALRKVKEEFGLKITTDIHESWQAEPVAEVADIIQIP
AFLCRQTDLLLAAAKTGRAVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYL
TERGTTFGYNNLVVDFRSLPIMKQWAKVIYDATHSVQLPGGGMREFIFPL
IRAAVAVGCDGVFMETHPEPEKALSDASTQLPLSQLEGIIEAILEIREVA
SKYYETI
Ligand information
Ligand IDH4P
InChIInChI=1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-/m1/s1
InChIKeyYAEYOLVKVWEHNB-DBRKOABJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H](CNC[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(C(COP(=O)(O)O)O)O)O)O)NCP(=O)(O)O
CACTVS 3.341O[CH](CNC[P](O)(O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)C(O)CNCP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)NCP(=O)(O)O
FormulaC7 H19 N O11 P2
Name1-DEOXY-6-O-PHOSPHONO-1-[(PHOSPHONOMETHYL)AMINO]-L-THREO-HEXITOL
ChEMBL
DrugBankDB02992
ZINCZINC000024775490
PDB chain1pcw Chain A Residue 1268 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pcw Structure-Based Design of Novel Inhibitors of 3-Deoxy-D-manno-octulosonate 8-Phosphate Synthase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		K1046 N1048 R1049 S1050 P1101 A1102 K1124 R1154 H1185 Q1188 D1233
Binding residue
(residue number reindexed from 1)		K45 N47 R48 S49 P100 A101 K123 R153 H184 Q187 D226
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1pcw, PDBe:1pcw, PDBj:1pcw
PDBsum1pcw
PubMed14675946
UniProtO66496|KDSA_AQUAE 2-dehydro-3-deoxyphosphooctonate aldolase (Gene Name=kdsA)

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