Structure of PDB 2yyj Chain A Binding Site BS02

Receptor Information
>2yyj Chain A (length=476) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARTGAEYIEALKTRPPNLWYKGEKVEDPTTHPVFRGIVRTMAALYDLQHD
PRYREVLTYEEEGKRHGMSFLIPKTKEDLKRRGQAYKLWADQNLGMMGRS
PDYLNAVVMAYAASADYFGEFAENVRNYYRYLRDQDLATTHALTNPQVNR
ARPPSGQPDPYIPVGVVKQTEKGIVVRGARMTATFPLADEVLIFPSTLLQ
AGSEKYALAFALPTSTPGLHFVCREALVGGDSPFDHPLSSRVEEMDCLVI
FDDVLVPWERVFILGNVELCNNAYAATGALNHMAHQVVALKTAKTEAFLG
VAALMAEGIGADVYGHVQEKIAEIIVYLEAMRAFWTRAEEEAKENAYGLL
VPDRGALDGARNLYPRLYPRIREILEQIGASGLITLPSEKDFKGPLGPFL
EKFLQGAALEAKERVALFRLAWDMTLSGFGARQELYERFFFGDPVRMYQT
LYNVYNKEPYKERIRAFLKESLKVFE
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 chain2yyj Chain A Residue 550 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yyj Crystal Structure of the Oxygenase Component (HpaB) of the 4-Hydroxyphenylacetate 3-Monooxygenase from Thermus thermophilus HB8
Resolution1.66 Å
Binding residue
(original residue number in PDB)		R100 Y104 H142 L144 S197 T198 L199 F441 F442
Binding residue
(residue number reindexed from 1)		R99 Y103 H141 L143 S196 T197 L198 F440 F441
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) M97 S101 T185 D247 A285 V289 L291 Y437
Catalytic site (residue number reindexed from 1) M96 S100 T184 D246 A284 V288 L290 Y436
Enzyme Commision number 1.14.14.9: 4-hydroxyphenylacetate 3-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0016712 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0050660 flavin adenine dinucleotide binding
GO:0052881 4-hydroxyphenylacetate 3-monooxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0010124 phenylacetate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2yyj, PDBe:2yyj, PDBj:2yyj
PDBsum2yyj
PubMed17804419
UniProtQ5SJP8|HPAB_THET8 4-hydroxyphenylacetate 3-monooxygenase oxygenase component (Gene Name=TTHA0960)

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