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Receptor Information

>7p0o Chain B (length=66) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKH
NEETGDNVGPLIIKKK

Ligand ID

4OY

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-/m0/s1

InChIKey

ITAWNUSVGMPVHR-KRWDZBQOSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)Nc2c(c(cs2)[C@H]3CCc4ccccc4C3)C(=O)O
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)C3CCc4ccccc4C3)C(=O)O

Formula

C22 H19 N O3 S

Name

2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid

ChEMBL

DrugBank

ZINC

PDB chain

7p0o Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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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)	K55 V57
Binding residue (residue number reindexed from 1)	K15 V17
Annotation score	1

Enzyme Commision number

2.6.1.3: cysteine transaminase.

	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

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)

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Structure of PDB 7p0o Chain B Binding Site BS03