Structure of PDB 4i42 Chain I Binding Site BS02

Receptor Information
>4i42 Chain I (length=285) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIYPDEAMLYAPVEWHDCSEGFEDIRYEKSTDGIAKITINRPQVRNAFRP
LTVKEMIQALADARYDDNIGVIILTGAGDKAFCSGGDQKVRGDYGGYKDD
SGVHHLNVLDFQRQIRTCPKPVVAMVAGYSIGGGHVLHMMCDLTIAADNA
IFGQTGPKVGSFDGGWGASYMARIVGQKKAREIWFLCRQYDAKQALDMGL
VNTVVPLADLEKETVRWCREMLQNSPMALRCLKAALNADCDGQAGLQELA
GNATMLFYMTEEGQEGRNAFNQKRQPDFSKFKRNP
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 chain4i42 Chain I Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i42 Structural basis of the induced-fit mechanism of 1,4-dihydroxy-2-naphthoyl coenzyme A synthase from the crotonase fold superfamily
Resolution1.848 Å
Binding residue
(original residue number in PDB)		R26 A77 G78
Binding residue
(residue number reindexed from 1)		R26 A77 G78
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G86 R91 Y97 H105 L109 G133 V136 G156 S161 D163 G164 A250 Y258
Catalytic site (residue number reindexed from 1) G86 R91 Y97 H105 L109 G133 V136 G156 S161 D163 G164 A250 Y258
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:4i42, PDBe:4i42, PDBj:4i42
PDBsum4i42
PubMed23658663
UniProtP0ABU0|MENB_ECOLI 1,4-dihydroxy-2-naphthoyl-CoA synthase (Gene Name=menB)

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