Structure of PDB 6a1n Chain A Binding Site BS03

Receptor Information
>6a1n Chain A (length=332) Species: 31958 (Amycolatopsis orientalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YVSLADLERAARDVLPGEIFDFLAGGSGTEASLVANRTALERVFVIPRML
RDLTDVTTEIDIFGRRAALPMAVAPVAYQRLFHPEGELAVARAARDAGVP
YTICTLSSVSLEEIAAVGGRPWFQLFWLRDEKRSLDLVRRAEDAGCEAIV
FTVDVPWMGRRLRDMRNGFALPEWVTAANFDFAPATWESVEAVRAHTDLP
VVLKGILAVEDARRAVDAGAGGIVVSNHGGRQLDGAVPGIEMLGEIVAAV
SGGCEVLVDGGIRSGGDVLKATALGASAVLVGRPVMWALAAAGQDGVRQL
LELLAEEVRDAMGLAGCESVGAARRLNTKLGV
Ligand information
Ligand ID9O6
InChIInChI=1S/C9H9FO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11H,(H,12,13)/t7-,8-/m0/s1
InChIKeyPOQABCILWJYWJF-YUMQZZPRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@@H]([C@@H](C(=O)O)O)F
CACTVS 3.385O[C@@H]([C@@H](F)c1ccccc1)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(C(C(=O)O)O)F
CACTVS 3.385O[CH]([CH](F)c1ccccc1)C(O)=O
ACDLabs 12.01c1cccc(c1)C(C(O)C(=O)O)F
FormulaC9 H9 F O3
Name(2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6a1n 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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PDB6a1n Structural and chemical trapping of flavin-oxide intermediates reveals substrate-directed reaction multiplicity.
Resolution1.421 Å
Binding residue
(original residue number in PDB)		A79 Y80 L108 M160 R163 H252 R255
Binding residue
(residue number reindexed from 1)		A77 Y78 L106 M158 R161 H228 R231
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F128 D156 H252
Catalytic site (residue number reindexed from 1) F126 D154 H228
Enzyme Commision number 1.1.3.46: 4-hydroxymandelate oxidase.
Gene Ontology
Molecular Function
GO:0004459 L-lactate dehydrogenase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016899 oxidoreductase activity, acting on the CH-OH group of donors, oxygen as acceptor
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0033072 vancomycin biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6a1n, PDBe:6a1n, PDBj:6a1n
PDBsum6a1n
PubMed32362037
UniProtO52792|HMO_AMYOR 4-hydroxymandelate oxidase (Gene Name=hmo)

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