Structure of PDB 6tih Chain AAA Binding Site BS01

Receptor Information

>6tih Chain AAA (length=500) Species: 5061 (Aspergillus niger)

QPAHLCFRSFVEALKVDNDLVEINTPIDPNLEAAAITRRVCETNDKAPLF
NNLIGMKNGLFRILGAPGSLRKSSADRYGRLARHLALPPTASMREILDKM
LSASDMPPIPPTIVPTGPCKENSLDDSEFDLTELPVPLIHKSDGGKYIQT
YGMHIVQSPDGTWTNWSIARAMVHDKNHLTGLVIPPQHIWQIHQMWKKEG
RSDVPWALAFGVPPAAIMASSMPIPDGVTEAGYVGAMTGSSLELVKCDTN
DLYVPATSEIVLEGTLSISETGPEGPFGEMHGYIFPGDTHLGAKYKVNRI
TYRNNAIMPMSSCGRLTDETHTMIGSLAAAEIRKLCQQNDLPITDAFAPF
ESQVTWVALRVDTEKLRAMKTTSEGFRKRVGDVVFNHKAGYTIHRLVLVG
DDIDVYEGKDVLWAFSTRCRPGMDETLFEDVRGFPLIPYMGHGNGPAHRG
GKVVSDALMPTEYTTGRNWEAADFNQSYPEDLKQKVLDNWTKMGFSHHHH

Ligand information

• Ligand ID: MN
• InChI: InChI=1S/Mn/q+2
• InChIKey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mn+2]
  CACTVS 3.341: [Mn++]
• Formula: Mn
• Name: MANGANESE (II) ION
• DrugBank: DB06757
• PDB chain: 6tih Chain AAA Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6tih Enzymatic C-H activation of aromatic compounds through CO 2 fixation.
• Resolution: 1.021 Å
• Binding residue (original residue number in PDB): N168 H191 E233
• Binding residue (residue number reindexed from 1): N165 H188 E230
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.1.1.102: phenacrylate decarboxylase.

Gene Ontology

Molecular Function

• GO:0016831 carboxy-lyase activity
• GO:0030145 manganese ion binding
• GO:0042802 identical protein binding
• GO:0046872 metal ion binding

Biological Process

• GO:0009074 aromatic amino acid family catabolic process
• GO:0018966 styrene metabolic process
• GO:0033494 ferulate metabolic process
• GO:0046281 cinnamic acid catabolic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:6tih, PDBe:6tih, PDBj:6tih
• PDBsum: 6tih
• PubMed: 32719558
• UniProt: A2QHE5|FDC1_ASPNC Ferulic acid decarboxylase 1 (Gene Name=fdc1)