Structure of PDB 2xcu Chain D Binding Site BS01

Receptor Information
>2xcu Chain D (length=352) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQFEVLKRFFPKESLKNCKGALWVHTASIGEFNTFLPILKELKREHRILL
TYFSPRAREYLKTKSDFYDCLHPLPLDNPFSVKRFEELSKPKALIVVERE
FWPSLIIFTKVPKILVNAYAKGSLIEKILSKKFDLIIMRTQEDVEKFKTF
GAKRVFSCGNLKFICQKGKGIKLKGEFIVAGSIHTGEVEIILKAFKEIKK
TYSSLKLILVPRHIENAKIFEKKARDFGFKTSFFENLEGDVILVDRFGIL
KELYPVGKIAIVGGTFVNIGGHNLLEPTCWGIPVIYGPYTHKVNDLKEFL
EKEGAGFEVKNETELVTKLTELLSVKKEIKVEEKSREIKGCYLEKLREFL
RG
Ligand information
Ligand IDC5P
InChIInChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyIERHLVCPSMICTF-XVFCMESISA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)O
FormulaC9 H14 N3 O8 P
NameCYTIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL307679
DrugBankDB03403
ZINCZINC000003861744
PDB chain2xcu Chain D Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xcu Structural and Mechanistic Analysis of the Membrane-Embedded Glycosyltransferase Waaa Required for Lipopolysaccharide Synthesis.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		S182 V210 R212 F247 G248 L250 N273 E276
Binding residue
(residue number reindexed from 1)		S182 V210 R212 F247 G248 L250 N273 E276
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.99.12: lipid IVA 3-deoxy-D-manno-octulosonic acid transferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0043842 Kdo transferase activity
Biological Process
GO:0009103 lipopolysaccharide biosynthetic process
GO:0009244 lipopolysaccharide core region biosynthetic process
GO:0009245 lipid A biosynthetic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2xcu, PDBe:2xcu, PDBj:2xcu
PDBsum2xcu
PubMed22474366
UniProtO66663|KDTA_AQUAE 3-deoxy-D-manno-octulosonic acid transferase (Gene Name=kdtA)

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