Structure of PDB 6a4g Chain A Binding Site BS01

Receptor Information

>6a4g Chain A (length=314) Species: 31958 (Amycolatopsis orientalis)

ADLERAARDVPGEIFDFLAGGSGTEASLVANRTALERVFVIPRMLRDLTD
VTTEIDIFGRRAALPMAVAPVAYQRLFHPEGELAVARAARDAGVPYTICT
LSSVSLEEIAAVGGRPWFQLFWLRDEKRSLDLVRRAEDAGCEAIVFTVDV
PWMGRALPVTAANFFAPATWESVEAVRAHTDLPVVLKGILAVEDARRAVD
AGAGGIVVSNHGGRQLDGAVPGIEMLGEIVAAVSGGCEVLVDGGIRSGGD
VLKATALGASAVLVGRPVMWALAAAGQDGVRQLLELLAEEVRDAMGLAGC
ESVGAARRLNTKLG

Ligand information

• Ligand ID: 9Q6
• InChI: InChI=1S/C17H23N4O10P/c1-7-3-9-10(4-8(7)2)21(14-17(27,20-9)15(25)19-16(26)18-14)5-11(22)13(24)12(23)6-31-32(28,29)30/h3-4,11-13,20,22-24,27H,5-6H2,1-2H3,(H,19,25,26)(H2,28,29,30)/t11-,12+,13-,17-/m0/s1
• InChIKey: XVRDTKNEVFQDDQ-LKQDWFRTSA-N
• SMILES:
  CACTVS 3.385: Cc1cc2N[C@@]3(O)C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
  OpenEye OEToolkits 2.0.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N2)O)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
  CACTVS 3.385: Cc1cc2N[C]3(O)C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
  OpenEye OEToolkits 2.0.6: Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)O)CC(C(C(COP(=O)(O)O)O)O)O
  ACDLabs 12.01: Cc1cc3c(cc1C)N(C=2C(C(=O)NC(N=2)=O)(O)N3)CC(C(C(O)COP(O)(O)=O)O)O
• Formula: C17 H23 N4 O10 P
• Name: 1-deoxy-1-[(4aS)-4a-hydroxy-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono-D-ribitol
• PDB chain: 6a4g Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6a4g Structural and chemical trapping of flavin-oxide intermediates reveals substrate-directed reaction multiplicity.
• Resolution: 2.04 Å
• Binding residue (original residue number in PDB): L25 P77 V78 F128 T154 K228 H252 R255 D283 G284 G285 R287 R307
• Binding residue (residue number reindexed from 1): L18 P70 V71 F121 T147 K187 H211 R214 D242 G243 G244 R246 R266
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F128 D156 H252
• Catalytic site (residue number reindexed from 1): F121 D149 H211
• 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:6a4g, PDBe:6a4g, PDBj:6a4g
• PDBsum: 6a4g
• PubMed: 32362037
• UniProt: O52792|HMO_AMYOR 4-hydroxymandelate oxidase (Gene Name=hmo)