Structure of PDB 4els Chain B Binding Site BS01

Receptor Information
>4els Chain B (length=268) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDEAMLYAPVEWHDCSEGFEDIRYEKSTDGIAKITINRPQVRNAFRPLTV
KEMIQALADARYDDNIGVIILTGAGDKAFCSGGDQKVHLNVLDFQRQIRT
CPKPVVAMVAGYSIGGGHVLHMMCDLTIAADNAIFGQTGPKVGSFDGGWG
ASYMARIVGQKKAREIWFLCRQYDAKQALDMGLVNTVVPLADLEKETVRW
CREMLQNSPMALRCLKAALNADCDGQAGLQELAGNATMLFYMTEEGQEGR
NAFNQKRQPDFSKFKRNP
Ligand information
Ligand IDBCT
InChIInChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1
InChIKeyBVKZGUZCCUSVTD-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(=O)(O)[O-]
CACTVS 3.341OC([O-])=O
ACDLabs 10.04[O-]C(=O)O
FormulaC H O3
NameBICARBONATE ION
ChEMBL
DrugBank
ZINC
PDB chain4els Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4els Active site binding and catalytic role of bicarbonate in 1,4-dihydroxy-2-naphthoyl coenzyme A synthases from vitamin K biosynthetic pathways
Resolution2.303 Å
Binding residue
(original residue number in PDB)		G132 Q154 G156 W184
Binding residue
(residue number reindexed from 1)		G115 Q137 G139 W167
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G86 L109 G133 V136 G156 S161 D163 G164 A250 Y258
Catalytic site (residue number reindexed from 1) G83 L92 G116 V119 G139 S144 D146 G147 A233 Y241
Enzyme Commision number 4.1.3.36: 1,4-dihydroxy-2-naphthoyl-CoA synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005515 protein binding
GO:0008935 1,4-dihydroxy-2-naphthoyl-CoA synthase activity
GO:0016829 lyase activity
GO:0071890 bicarbonate binding
Biological Process
GO:0009234 menaquinone biosynthetic process
Cellular Component
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:4els, PDBe:4els, PDBj:4els
PDBsum4els
PubMed22606952
UniProtP0ABU0|MENB_ECOLI 1,4-dihydroxy-2-naphthoyl-CoA synthase (Gene Name=menB)

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