Structure of PDB 1pck Chain A Binding Site BS01

Receptor Information
>1pck Chain A (length=258) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKFLVIAGPCAIESEELLLKVGEEIKRLSEKFKEVEFVFKSSFDKANRSS
IHSFRGHGLEYGVKALRKVKEEFGLKITTDIHESWQAEPVAEVADIIQIP
AFLCRQTDLLLAAAKTGRAVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYL
TERGTTFGYNNLVVDFRSLPIMKQWAKVIYDATHSVQLPGGLGMREFIFP
LIRAAVAVGCDGVFMETHPEPEKALSDASTQLPLSQLEGIIEAILEIREV
ASKYYETI
Ligand information
Ligand IDPEZ
InChIInChI=1S/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/t3-/m1/s1
InChIKeyOETAGSCBSKODFW-GSVOUGTGSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OC(C(=O)O)CC
CACTVS 3.341CC[C@@H](O[P](O)(O)=O)C(O)=O
CACTVS 3.341CC[CH](O[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CCC(C(=O)O)OP(=O)(O)O
FormulaC4 H9 O6 P
Name2-(PHOSPHONOOXY)BUTANOIC ACID
ChEMBL
DrugBankDB03248
ZINCZINC000012503329
PDB chain1pck 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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PDB1pck Structure-Based Design of Novel Inhibitors of 3-Deoxy-D-manno-octulosonate 8-Phosphate Synthase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K1041 K1046 N1048 Q1099 P1101 A1102 K1124 R1154 H1185
Binding residue
(residue number reindexed from 1)		K40 K45 N47 Q98 P100 A101 K123 R153 H184
Annotation score1
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:1pck, PDBe:1pck, PDBj:1pck
PDBsum1pck
PubMed14675946
UniProtO66496|KDSA_AQUAE 2-dehydro-3-deoxyphosphooctonate aldolase (Gene Name=kdsA)

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