Structure of PDB 7p0o Chain B Binding Site BS02

Receptor Information

>7p0o Chain B (length=66) Species: 9606 (Homo sapiens)

NKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKH
NEETGDNVGPLIIKKK

Ligand information

• Ligand ID: 49I
• InChI: InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m1/s1
• InChIKey: ITAWNUSVGMPVHR-QGZVFWFLSA-N
• SMILES:
  CACTVS 3.385: OC(=O)c1c(NC(=O)c2ccccc2)scc1[C@@H]3CCc4ccccc4C3
  CACTVS 3.385: OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)C(=O)Nc2c(c(cs2)[C@@H]3CCc4ccccc4C3)C(=O)O
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)C(=O)Nc2c(c(cs2)C3CCc4ccccc4C3)C(=O)O
• Formula: C22 H19 N O3 S
• Name: 2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
• PDB chain: 7p0o Chain B Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7p0o An anti-diabetic drug targets NEET (CISD) proteins through destabilization of their [2Fe-2S] clusters.
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): K68 D84 G85 I102 K104
• Binding residue (residue number reindexed from 1): K28 D44 G45 I62 K64
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.6.1.3: cysteine transaminase.

Gene Ontology

Molecular Function

• GO:0051537 2 iron, 2 sulfur cluster binding

Biological Process

• GO:0010506 regulation of autophagy

Cellular Component

• GO:0043231 intracellular membrane-bounded organelle

External links

• PDB: RCSB:7p0o, PDBe:7p0o, PDBj:7p0o
• PDBsum: 7p0o
• PubMed: 35538231
• UniProt: Q9NZ45|CISD1_HUMAN CDGSH iron-sulfur domain-containing protein 1 (Gene Name=CISD1)