1PWU

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

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003824	molecular_function	catalytic activity
A	0004222	molecular_function	metalloendopeptidase activity
A	0005515	molecular_function	protein binding
A	0005576	cellular_component	extracellular region
A	0006508	biological_process	proteolysis
A	0008233	molecular_function	peptidase activity
A	0008237	molecular_function	metallopeptidase activity
A	0008270	molecular_function	zinc ion binding
A	0016787	molecular_function	hydrolase activity
A	0035821	biological_process	modulation of process of another organism
A	0044164	cellular_component	host cell cytosol
A	0046872	molecular_function	metal ion binding
A	0090729	molecular_function	toxin activity
B	0003824	molecular_function	catalytic activity
B	0004222	molecular_function	metalloendopeptidase activity
B	0005515	molecular_function	protein binding
B	0005576	cellular_component	extracellular region
B	0006508	biological_process	proteolysis
B	0008233	molecular_function	peptidase activity
B	0008237	molecular_function	metallopeptidase activity
B	0008270	molecular_function	zinc ion binding
B	0016787	molecular_function	hydrolase activity
B	0035821	biological_process	modulation of process of another organism
B	0044164	cellular_component	host cell cytosol
B	0046872	molecular_function	metal ion binding
B	0090729	molecular_function	toxin activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 9001

Chain	Residue
A	HIS686
A	HIS690
A	GLU735
A	GM61001

---

site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN B 9002

Chain	Residue
B	HIS686
B	HIS690
B	GLU735
B	GM62001

---

site_id	AC3
Number of Residues	12
Details	BINDING SITE FOR RESIDUE GM6 A 1001

Chain	Residue
A	HIS654
A	SER655
A	LYS656
A	GLY657
A	GLY674
A	VAL675
A	LEU677
A	HIS690
A	TYR728
A	GLU735
A	ZN9001
A	ASP328

---

site_id	AC4
Number of Residues	12
Details	BINDING SITE FOR RESIDUE GM6 B 2001

Chain	Residue
B	HIS654
B	SER655
B	LYS656
B	GLY657
B	GLY674
B	VAL675
B	LEU677
B	HIS686
B	HIS690
B	TYR728
B	GLU735
B	ZN9002

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	424
Details	Domain: {"description":"ATLF-like 1","evidences":[{"source":"PROSITE-ProRule","id":"PRU01339","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	36
Details	Repeat: {"description":"1","evidences":[{"source":"PubMed","id":"11700563","evidenceCode":"ECO:0000303"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	30
Details	Repeat: {"description":"2","evidences":[{"source":"PubMed","id":"11700563","evidenceCode":"ECO:0000303"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	36
Details	Repeat: {"description":"3","evidences":[{"source":"PubMed","id":"11700563","evidenceCode":"ECO:0000303"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	17
Details	Repeat: {"description":"4","evidences":[{"source":"PubMed","id":"11700563","evidenceCode":"ECO:0000303"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	34
Details	Repeat: {"description":"5","evidences":[{"source":"PubMed","id":"11700563","evidenceCode":"ECO:0000303"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	390
Details	Domain: {"description":"ATLF-like 2","evidences":[{"source":"PROSITE-ProRule","id":"PRU01339","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI8
Number of Residues	68
Details	Region: {"description":"IIA","evidences":[{"source":"PubMed","id":"11700563","evidenceCode":"ECO:0000303"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI9
Number of Residues	101
Details	Region: {"description":"5 X approximate repeats","evidences":[{"source":"PubMed","id":"11700563","evidenceCode":"ECO:0000303"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI10
Number of Residues	80
Details	Region: {"description":"III","evidences":[{"source":"PubMed","id":"11700563","evidenceCode":"ECO:0000303"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI11
Number of Residues	326
Details	Region: {"description":"IIB","evidences":[{"source":"PubMed","id":"11700563","evidenceCode":"ECO:0000303"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI12
Number of Residues	448
Details	Region: {"description":"IV","evidences":[{"source":"PubMed","id":"11700563","evidenceCode":"ECO:0000303"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI13
Number of Residues	2
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU01339","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"19651869","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9573135","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI14
Number of Residues	6
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01339","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"11700563","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14718924","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"14718925","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"15911756","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"22342144","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25372673","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26492514","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26578066","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1J7N","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1PWP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1PWQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1PWU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1PWW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1YQY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4DV8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PKQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PKR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PKS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PKT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PKV","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PKW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4WF6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4XM6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4XM7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5D1S","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5D1T","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI15
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU01339","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	2
Details	Annotated By Reference To The Literature 1pwv

Chain	Residue	Details
A	CYS687
A	TYR728

---

site_id	CSA2
Number of Residues	2
Details	Annotated By Reference To The Literature 1pwv

Chain	Residue	Details
B	CYS687
B	TYR728

---

site_id	MCSA1
Number of Residues	5
Details	M-CSA 641

Chain	Residue	Details
A	HIS686	metal ligand
A	CYS687	proton acceptor, proton donor
A	HIS690	metal ligand
A	TYR728	electrostatic stabiliser
A	GLU735	metal ligand

---

site_id	MCSA2
Number of Residues	5
Details	M-CSA 641

Chain	Residue	Details
B	HIS686	metal ligand
B	CYS687	proton acceptor, proton donor
B	HIS690	metal ligand
B	TYR728	electrostatic stabiliser
B	GLU735	metal ligand

---