Structure of PDB 8gkp Chain D Binding Site BS01

Receptor Information

>8gkp Chain D (length=282) Species: 330879 (Aspergillus fumigatus Af293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ALTTQKGAPWGLGSISHKGQASTDYIYDTSAGAGTYAYVVDSGINVNHVE
FESRASLAYNAAGGSHVDSIGHGTHVAGTIGGKTYGVAKKTNLLSVKVFQ
GESSSTSIILDGFNWAVNDIVSKGRTKKAAINMSLGGGYSYAFNNAVENA
FDEGVLSVVAAGNENSDASNTSPASAPNALTVAAINKSNARASFSNYGSV
VDIFAPGQDILSAWIGSTTATNTISGTSMATPHIVGLSVYLMGLENLSGP
AAVTARIKELATNGVVTNVKGSPNKLAYNGNA

Ligand information

Ligand ID

PMF

InChI

InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

YBYRMVIVWMBXKQ-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CS(=O)(=O)F
CACTVS 2.87	FS(=O)(=O)Cc1ccccc1

Formula

C7 H7 F O2 S

Name

PHENYLMETHYLSULFONYL FLUORIDE;
PMSF

PDB chain

8gkp Chain D Residue 502 [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	8gkp Targeting Aspergillus allergen oryzin with a chemical probe at atomic precision.
Resolution	1.55 Å
Binding residue (original residue number in PDB)	H193 S255 L256 G257 A281 G283 N284 S349
Binding residue (residue number reindexed from 1)	H72 S134 L135 G136 A160 G162 N163 S228
Annotation score	1

Enzymatic activity

Enzyme Commision number

3.4.21.63: oryzin.

Gene Ontology

	Molecular Function
GO:0004252	serine-type endopeptidase activity
GO:0008236	serine-type peptidase activity

	Biological Process
GO:0006508	proteolysis

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Molecular Function

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Biological Process

External links

PDB	RCSB:8gkp, PDBe:8gkp, PDBj:8gkp
PDBsum	8gkp
PubMed	37864071
UniProt	P28296\|ORYZ_ASPFU Alkaline protease 1 (Gene Name=alp1)

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