Structure of PDB 6a1b Chain A Binding Site BS02

Receptor Information

>6a1b Chain A (length=334) Species: 31958 (Amycolatopsis orientalis)

TYVSLADLERAARDVLPGEIFDFLAGGSGTEASLVANRTALERVFVIPRM
LRDLTDVTTEIDIFGRRAALPMAVAPVAYQRLFHPEGELAVARAARDAGV
PYTICTLSSVSLEEIAAVGGRPWFQLFWLRDEKRSLDLVRRAEDAGCEAI
VFTVDVPWMGRRLRDMRNGFALPEWVTAANFEFAPATWESVEAVRAHTDL
PVVLKGILAVEDARRAVDAGAGGIVVSNHGGRQLDGAVPGIEMLGEIVAA
VSGGCEVLVDGGIRSGGDVLKATALGASAVLVGRPVMWALAAAGQDGVRQ
LLELLAEEVRDAMGLAGCESVGAARRLNTKLGVV

Ligand information

• Ligand ID: 9O3
• InChI: InChI=1S/C3H3F3O4/c4-3(5,6)2(9,10)1(7)8/h9-10H,(H,7,8)
• InChIKey: KWLJNSLMDANMQG-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: C(C(C(O)=O)(O)O)(F)(F)F
  CACTVS 3.385: OC(=O)C(O)(O)C(F)(F)F
  OpenEye OEToolkits 2.0.6: C(=O)(C(C(F)(F)F)(O)O)O
• Formula: C3 H3 F3 O4
• Name: 3,3,3-trifluoro-2,2-dihydroxypropanoic acid
• ZINC: ZINC000033388485
• PDB chain: 6a1b Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6a1b Structural and chemical trapping of flavin-oxide intermediates reveals substrate-directed reaction multiplicity.
• Resolution: 1.47 Å
• Binding residue (original residue number in PDB): F128 M160 R163 H252 R255
• Binding residue (residue number reindexed from 1): F127 M159 R162 H229 R232
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F128 D156 H252
• Catalytic site (residue number reindexed from 1): F127 D155 H229
• 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

External links

• PDB: RCSB:6a1b, PDBe:6a1b, PDBj:6a1b
• PDBsum: 6a1b
• PubMed: 32362037
• UniProt: O52792|HMO_AMYOR 4-hydroxymandelate oxidase (Gene Name=hmo)