Structure of PDB 4a65 Chain B Binding Site BS02

Receptor Information

>4a65 Chain B (length=313) Species: 5759 (Entamoeba histolytica)

SNIHDVVIIGSGPAAHTAAIYLGRSSLKPVMYEGFMAGGVAAGGQLTTTT
IIENFPGFPNGIDGNELMMNMRTQSEKYGTTIITETIDHVDFSTQPFKLF
TEEGKEVLTKSVIIATGATAKRMHVPGEDKYWQNGVSACAICDGAVPIFR
NKVLMVVGGGDAAMEEALHLTKYGSKVIILHRRDAFRASKTMQERVLNHP
KIEVIWNSELVELEGDGDLLNGAKIHNLVSGEYKVVPVAGLFYAIGHSPN
SKFLGGQVKTADDGYILTEGPKTSVDGVFACGDVCDRVYRQAIVAAGSGC
MAALSCEKWLQTH

Ligand information

• Ligand ID: AU
• InChI: InChI=1S/Au/q+1
• InChIKey: ZBKIUFWVEIBQRT-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Au+]
• Formula: Au
• Name: GOLD ION
• DrugBank: DB14534
• PDB chain: 4a65 Chain B Residue 1318

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4a65 X-Ray Structures of Thioredoxin and Thioredoxin Reductase from Entamoeba Histolytica and Prevailing Hypothesis of the Mechanism of Auranofin Action.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): G283 C286
• Binding residue (residue number reindexed from 1): G282 C285
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C140 C143 D144 D162 E166
• Catalytic site (residue number reindexed from 1): C139 C142 D143 D161 E165
• Enzyme Commision number: 1.8.1.9: thioredoxin-disulfide reductase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004791 thioredoxin-disulfide reductase (NADPH) activity
• GO:0016491 oxidoreductase activity

Biological Process

• GO:0019430 removal of superoxide radicals
• GO:0045454 cell redox homeostasis

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:4a65, PDBe:4a65, PDBj:4a65
• PDBsum: 4a65
• PubMed: 26876147
• UniProt: C4LW95