1PWU | pdb_00001pwu

Crystal Structure of Anthrax Lethal Factor complexed with (3-(N-hydroxycarboxamido)-2-isobutylpropanoyl-Trp-methylamide), a known small molecule inhibitor of matrix metalloproteases.

External Resource: Annotation

Domain Annotation: SCOP/SCOPe Classification
Domain Annotation: SCOP2 Classification
Domain Annotation: ECOD Classification
Domain Annotation: CATH
Protein Family Annotation
Gene Ontology: Gene Product Annotation
InterPro: Protein Family Classification

Domain Annotation: SCOP/SCOPe Classification SCOP-e Database Homepage

Chains	Domain Info	Class	Fold	Superfamily	Family	Domain	Species	Provenance Source (Version)
A	d1pwua1	Alpha and beta proteins (a+b)	Zincin-like	Metalloproteases ('zincins'), catalytic domain	Anthrax toxin lethal factor, N- and C-terminal domains	Anthrax toxin lethal factor, N- and C-terminal domains	(Bacillus anthracis ) [TaxId: 1392 ],	SCOPe (2.08)
A	d1pwua3	Alpha and beta proteins (a+b)	ADP-ribosylation	ADP-ribosylation	ADP-ribosylating toxins	Anthrax toxin lethal factor, middle domain	(Bacillus anthracis ) [TaxId: 1392 ],	SCOPe (2.08)
B	d1pwub1	Alpha and beta proteins (a+b)	Zincin-like	Metalloproteases ('zincins'), catalytic domain	Anthrax toxin lethal factor, N- and C-terminal domains	Anthrax toxin lethal factor, N- and C-terminal domains	(Bacillus anthracis ) [TaxId: 1392 ],	SCOPe (2.08)
B	d1pwub3	Alpha and beta proteins (a+b)	ADP-ribosylation	ADP-ribosylation	ADP-ribosylating toxins	Anthrax toxin lethal factor, middle domain	(Bacillus anthracis ) [TaxId: 1392 ],	SCOPe (2.08)

Domain Annotation: SCOP2 Classification SCOP2 Database Homepage

Chains	Type	Family Name	Domain Identifier	Family Identifier	Provenance Source (Version)
A	SCOP2B Superfamily	ADP-ribosylation	8036792	3001208	SCOP2B (2022-06-29)
A	SCOP2B Superfamily	Metalloproteases (zincins), catalytic domain	8036789	3001975	SCOP2B (2022-06-29)
A	SCOP2B Superfamily	Metalloproteases (zincins), catalytic domain	8036791	3001975	SCOP2B (2022-06-29)
B	SCOP2B Superfamily	ADP-ribosylation	8036792	3001208	SCOP2B (2022-06-29)
B	SCOP2B Superfamily	Metalloproteases (zincins), catalytic domain	8036791	3001975	SCOP2B (2022-06-29)
B	SCOP2B Superfamily	Metalloproteases (zincins), catalytic domain	8036789	3001975	SCOP2B (2022-06-29)

Domain Annotation: ECOD Classification ECOD Database Homepage

Chains	Family Name	Domain Identifier	Architecture	Possible Homology	Homology	Topology	Family	Provenance Source (Version)
A	Anthrax-tox_M	e1pwuA1	A: a+b complex topology	X: ADP-ribosylation (From Topology)	H: ADP-ribosylation (From Topology)	T: ADP-ribosylation	F: Anthrax-tox_M	ECOD (1.6)
A	ATLF	e1pwuA2	A: mixed a+b and a/b	X: Zincin-like	H: Metalloproteases (zincins) catalytic domain (From Topology)	T: Metalloproteases (zincins) catalytic domain	F: ATLF	ECOD (1.6)
B	Anthrax-tox_M	e1pwuB1	A: a+b complex topology	X: ADP-ribosylation (From Topology)	H: ADP-ribosylation (From Topology)	T: ADP-ribosylation	F: Anthrax-tox_M	ECOD (1.6)
B	ATLF	e1pwuB2	A: mixed a+b and a/b	X: Zincin-like	H: Metalloproteases (zincins) catalytic domain (From Topology)	T: Metalloproteases (zincins) catalytic domain	F: ATLF	ECOD (1.6)

Domain Annotation: CATH CATH Database Homepage

Chain	Domain	Class	Architecture	Topology	Homology	Provenance Source (Version)
A	3.40.390.10	Alpha Beta	3-Layer(aba) Sandwich	Collagenase (Catalytic Domain)	Collagenase (Catalytic Domain)	CATH (4.3.0)
A	3.90.176.10	Alpha Beta	Alpha-Beta Complex	Toxin ADP-ribosyltransferase	Chain A, domain 1	CATH (4.3.0)
A	1.10.2030.10	Mainly Alpha	Orthogonal Bundle	Anthrax toxin lethal factor, domain 3, chain A	Anthrax toxin lethal factor, domain 3, chain A	CATH (4.3.0)
B	3.40.390.10	Alpha Beta	3-Layer(aba) Sandwich	Collagenase (Catalytic Domain)	Collagenase (Catalytic Domain)	CATH (4.3.0)
B	3.90.176.10	Alpha Beta	Alpha-Beta Complex	Toxin ADP-ribosyltransferase	Chain A, domain 1	CATH (4.3.0)
B	1.10.2030.10	Mainly Alpha	Orthogonal Bundle	Anthrax toxin lethal factor, domain 3, chain A	Anthrax toxin lethal factor, domain 3, chain A	CATH (4.3.0)

Protein Family Annotation Pfam Database Homepage

Chains	Accession	Name	Description	Comments	Source
A, B	PF09156	Anthrax toxin lethal factor, middle domain (Anthrax-tox_M)	Anthrax toxin lethal factor, middle domain	Members of this family, which are predominantly found in anthrax toxin lethal factor, adopt a structure consisting of a core of antiparallel beta sheets and alpha helices. They form a long deep groove within the protein that anchors the 16-residue N- ...	Members of this family, which are predominantly found in anthrax toxin lethal factor, adopt a structure consisting of a core of antiparallel beta sheets and alpha helices. They form a long deep groove within the protein that anchors the 16-residue N-terminal tail of MAPKK-2 before cleavage. It has been noted that this domain resembles the ADP-ribosylating toxin from Bacillus cereus, but the active site has been modified to augment substrate recognition [1].	Domain
A, B	PF07737	Anthrax toxin lethal factor, N- and C-terminal domain (ATLF)	Anthrax toxin lethal factor, N- and C-terminal domain	The C-terminal domain is the catalytically active domain whereas the N-terminal domain is likely to be inactive.	Domain

Gene Ontology: Gene Product Annotation Gene Ontology Database Homepage

Chains	Polymer	Molecular Function	Biological Process	Cellular Component
A, B	Lethal factor	peptidase activity catalytic activity, acting on a protein metallopeptidase activity hydrolase activity catalytic activity cation binding transition metal ion binding zinc ion binding ion binding binding metal ion binding small molecule binding metalloendopeptidase activity endopeptidase activity peptidase activity catalytic activity, acting on a protein metallopeptidase activity hydrolase activity catalytic activity cation binding transition metal ion binding zinc ion binding ion binding binding metal ion binding small molecule binding metalloendopeptidase activity endopeptidase activity toxin activity	proteolysis metabolic process cellular process primary metabolic process protein metabolic process macromolecule metabolic process	cellular anatomical structure extracellular region host cellular component host intracellular part host cell cytoplasm host cell part host intracellular region host cell cytosol host cell cytoplasm part

InterPro: Protein Family Classification InterPro Database Homepage

Chains	Accession	Name	Type
A, B	IPR024079	Metallopeptidase, catalytic domain superfamily	Homologous Superfamily
A, B	IPR047568	Anthrax toxin lethal factor-like domain	Domain
A, B	IPR003541	Anthrax toxin, lethal/endema factor	Family
A, B	IPR014781	Anthrax toxin, lethal/endema factor, N-/C-terminal	Domain
A, B	IPR015239	Anthrax toxin lethal factor, central domain	Domain

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.