Structure of PDB 6f65 Chain A Binding Site BS03

Receptor Information
>6f65 Chain A (length=285) Species: 235909 (Geobacillus kaustophilus HTA426) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHHDGFQTVKATIDWEHPMFKLYEKAKRNGKWNPADIDFSQDQKDFASLT
SEEKISALPLVAGFSAGEEAVTLDILPMAHALARQGRLEDVLFLTTFMHD
EAKHVEMFSRWQQAVGIGQMDLSVFHNDHYKRIFYEALPEAMNRLYADDS
PEAVIRAATVYNMIVEGTLFESGYYTFRQIYKKAGLFPGLLQGIDYLNMD
EGRHIQFGIYTIQRIVNEDERYYELFIRYMDELWPHVIGYVDYLTELGKR
QQQLARTYALEIDYDLLRHYVIKQFNLRKKQISRT
Ligand information
Ligand IDOCA
InChIInChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyWWZKQHOCKIZLMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)O
CACTVS 3.341CCCCCCCC(O)=O
FormulaC8 H16 O2
NameOCTANOIC ACID (CAPRYLIC ACID)
ChEMBLCHEMBL324846
DrugBankDB04519
ZINCZINC000001530416
PDB chain6f65 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f65 Assembly of a heterodinuclear Mn/Fe cofactor is coupled to tyrosine-valine ether cross-link formation in the R2-like ligand-binding oxidase.
Resolution1.948 Å
Binding residue
(original residue number in PDB)		F65 F171 L245
Binding residue
(residue number reindexed from 1)		F64 F170 L244
Annotation score1
Enzymatic activity
Enzyme Commision number 1.17.4.1: ribonucleoside-diphosphate reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0009263 deoxyribonucleotide biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6f65, PDBe:6f65, PDBj:6f65
PDBsum6f65
PubMed30689052
UniProtQ5KW80

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