Structure of PDB 4z12 Chain A Binding Site BS03

Receptor Information

>4z12 Chain A (length=504) Species: 13449 (Coreopsis grandiflora)

LAPITAPDITSICKDASSGIGNQEGAIRTRKCCPPSLGKKIKDFQFPNDK
KVRMRWPAHKGTKKQVDDYRRAIAAMRALPDDDPRSFVSQAKIHCAYCNG
GYTQVDSGFPDIDIQIHNSWLFFPFHRWYLYFYERILGSLIDEPNFALPY
WKWDEPKGMPISNIFLGDASNPLYDQYRDANHIEDRIVDLDYDGKDKDIP
DQQQVACNLSTVYRDLVRNGVDPTSFFGGKYVAGDPSVGSVEAGSHTAVH
RWVGDPTQPNNEDMGNFYSAGYDPVFYIHHANVDRMWKLWKELRLPGHVD
ITDPDWLNASYVFYDENKDLVRVYNKDCVNLDKLKYNFIENSKEVFPWRN
SRPPQRRKSAQVATTGDVKTVEQTKFPVRLNQIFKVRVKRPAVNRTEEEK
DQANEVLLIKKIKYDSGKFVKFDVFVNDKLKDGVFTTPCDPEYAGGFAQI
PHNDVMTSTARFGLNELLEDTNTEGEEYATVTLVPRTGCEDLTVGEIKIE
LVPI

Ligand information

• Ligand ID: TEW
• InChI: InChI=1S/O6Te.H2O.17O.6W/c1-7(2,3,4,5)6;;;;;;;;;;;;;;;;;;;;;;;;/h;1H2;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;6*-1;;;;;;+1/p-1
• InChIKey: JDLYBIMRCSJRQJ-UHFFFAOYSA-M
• SMILES:
  OpenEye OEToolkits 1.7.6: [O-]=[W]123(O[W]45(=O)(O1[Te]6789O2[W]1(=O)(O3)(O6[W]2(=O)(O1)(O7[W]1(=O)(O2)(O8[W](=O)(O94)(O5)(O1)[O-])[O-])[O-])[O-])[O-])[O]
• Formula: O24 Te W6
• Name: 6-tungstotellurate(VI)
• PDB chain: 4z12 Chain A Residue 606

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4z12 Aurone synthase is a catechol oxidase with hydroxylase activity and provides insights into the mechanism of plant polyphenol oxidases.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): K62 K154 E157 K159 N350 K352 P356
• Binding residue (residue number reindexed from 1): K60 K152 E155 K157 N341 K343 P347
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H96 H119 H128 H255 H259 F276 H289
• Catalytic site (residue number reindexed from 1): H94 H117 H126 H246 H250 F267 H280

Gene Ontology

Molecular Function

• GO:0004097 catechol oxidase activity
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:4z12, PDBe:4z12, PDBj:4z12
• PDBsum: 4z12
• PubMed: 26976571
• UniProt: A0A075DN54