Structure of PDB 6ai7 Chain A Binding Site BS01

Receptor Information

>6ai7 Chain A (length=329) Species: 31958 (Amycolatopsis orientalis)

ADLERAARDVLPGEIFDFLAGGSGTEASLVANRTALERVFVIPRMLRDLT
DVTTEIDIFGRRAALPMAVAPVAYQRLFHPEGELAVARAARDAGVPYTIC
TLSSVSLEEIAAVGGRPWFQLFWLRDEKRSLDLVRRAEDAGCEAIVFTVD
VPWMGRRLRDMRNGFALPEWVTAANFDFAPATWESVEAVRAHTDLPVVLK
GILAVEDARRAVDAGAGGIVVSNHGGRQLDGAVPGIEMLGEIVAAVSGGC
EVLVDGGIRSGGDVLKATALGASAVLVGRPVMWALAAAGQDGVRQLLELL
AEEVRDAMGLAGCESVGAARRLNTKLGVV

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: 6ai7 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ai7 The crystal structure of Mandelate oxidase mutant-Y128F with the C4a-OH-FMN adduct
• Resolution: 2.07 Å
• Binding residue (original residue number in PDB): L25 P77 F128 T154 K228 H252 R255 D283 G285 R287 G306 R307
• Binding residue (residue number reindexed from 1): L19 P71 F122 T148 K200 H224 R227 D255 G257 R259 G278 R279
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F128 D156 H252
• Catalytic site (residue number reindexed from 1): F122 D150 H224
• 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:6ai7, PDBe:6ai7, PDBj:6ai7
• PDBsum: 6ai7
• UniProt: O52792|HMO_AMYOR 4-hydroxymandelate oxidase (Gene Name=hmo)