Structure of PDB 1pck Chain B Binding Site BS01

Receptor Information
>1pck 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 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 B Residue 2268 [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)		K2041 K2046 N2048 Q2099 P2101 A2102 K2124 R2154 H2185
Binding residue
(residue number reindexed from 1)		K39 K44 N46 Q97 P99 A100 K122 R152 H183
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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