Structure of PDB 6a1m Chain A Binding Site BS01

Receptor Information

>6a1m Chain A (length=326) Species: 31958 (Amycolatopsis orientalis)

ADLERAARDVLPGEIFDFLAGGSGTEASLVANRTALERVFVIPRMLRDLT
DVTTEIDIFGRRAALPMAVAPVAYQRLFHPEGELAVARAARDAGVPYTIC
TLSSVSLEEIAAVGGRPWFQLFWLRDEKRSLDLVRRAEDAGCEAIVFTVD
VPWMGRRLRDMRNGFALPEWVTAANFFAPATWESVEAVRAHTDLPVVLKG
ILAVEDARRAVDAGAGGIVVSNHGGRQLDGAVPGIEMLGEIVAAVSGGCE
VLVDGGIRSGGDVLKATALGASAVLVGRPVMWALAAAGQDGVRQLLELLA
EEVRDAMGLAGCESVGAARRLNTKLG

Ligand information

• Ligand ID: 9O9
• InChI: InChI=1S/C18H22N3O9P/c1-8-3-10-5-11-16(19-18(26)20-17(11)25)21(12(10)4-9(8)2)6-13(22)15(24)14(23)7-30-31(27,28)29/h3-5,13-15,22-24H,6-7H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t13-,14+,15-/m0/s1
• InChIKey: LAWFKZVKVIYTAR-ZNMIVQPWSA-N
• SMILES:
  ACDLabs 12.01: C3(=O)C2=Cc1c(cc(c(C)c1)C)N(C2=NC(N3)=O)CC(C(C(O)COP(O)(O)=O)O)O
  CACTVS 3.385: Cc1cc2C=C3C(=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)C3=C2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
  CACTVS 3.385: Cc1cc2C=C3C(=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=C2)CC(C(C(COP(=O)(O)O)O)O)O
• Formula: C18 H22 N3 O9 P
• Name: 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol
• PDB chain: 6a1m Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6a1m The flavin mononucleotide cofactor in alpha-hydroxyacid oxidases exerts its electrophilic/nucleophilic duality in control of the substrate-oxidation level.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): P77 V78 Q126 F128 T154 K228 H252 R255 D283 G285 R287 G306 R307
• Binding residue (residue number reindexed from 1): P71 V72 Q120 F122 T148 K199 H223 R226 D254 G256 R258 G277 R278
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F128 D156 H252
• Catalytic site (residue number reindexed from 1): F122 D150 H223
• 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:6a1m, PDBe:6a1m, PDBj:6a1m
• PDBsum: 6a1m
• PubMed: 31588923
• UniProt: O52792|HMO_AMYOR 4-hydroxymandelate oxidase (Gene Name=hmo)