Structure of PDB 2jbt Chain A Binding Site BS02

Receptor Information
>2jbt Chain A (length=400) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRLVYTHAQTPDVSGVSMLEKIQQILPQIAKNAESAEQLRRVPDENIKLL
KEIGLHRAFQPKVYGGLEMSLPDFANCIVTLAGACAGTAWAFSLLCTHSH
QIAMFSKQLQDEIWLKDPDATASSSIAPFGKVEEVEGGIILNGDYGWSSG
CDHAEYAIVGFNRFDADGNKIYSFGVIPRSDYEIVDNWYAQAIKSSGSKM
LKLVNVFIPEYRISKAKDMMEGKSAGFGLYPDSKIFYTPYRPYFASGFSA
VSLGIAERMIEAFKEKQRNRVRAYTGANVGLATPALMRIAESTHQVAAAR
ALLEKTWEDHRIHGLNHQYPNKETLAFWRTNQAYAVKMCIEAVDRLMAAA
GATSFMDNSELQRLFRDAHMTGAHAYTDYDVCAQILGRELMGMEPDPTMV
Ligand information
Ligand ID4HP
InChIInChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKeyXQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)Cc1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(=O)O)O
ACDLabs 10.04O=C(O)Cc1ccc(O)cc1
FormulaC8 H8 O3
Name4-HYDROXYPHENYLACETATE
ChEMBLCHEMBL1772
DrugBank
ZINCZINC000000213065
PDB chain2jbt Chain A Residue 1424 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jbt Structure of the Monooxygenase Component of a Two-Component Flavoprotein Monooxygenase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L116 I148 R263 F266 A267 Y398
Binding residue
(residue number reindexed from 1)		L94 I126 R241 F244 A245 Y376
Annotation score3
Enzymatic activity
Enzyme Commision number 1.14.14.9: 4-hydroxyphenylacetate 3-monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0004497 monooxygenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
GO:0052881 4-hydroxyphenylacetate 3-monooxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2jbt, PDBe:2jbt, PDBj:2jbt
PDBsum2jbt
PubMed17227849
UniProtQ6Q272|HPAH_ACIBA p-hydroxyphenylacetate 3-hydroxylase, oxygenase component (Gene Name=C2-hpah)

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