3Q44

X-ray crystal structure of PfA-M1 bound to Bestatin derivative 16

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0006508	biological_process	proteolysis
A	0008237	molecular_function	metallopeptidase activity
A	0008270	molecular_function	zinc ion binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 1

Chain	Residue
A	HIS496
A	HIS500
A	GLU519
A	D501086

---

site_id	AC2
Number of Residues	21
Details	BINDING SITE FOR RESIDUE D50 A 1086

Chain	Residue
A	ALA461
A	GLU463
A	ARG489
A	THR492
A	HIS496
A	GLU497
A	HIS500
A	LYS518
A	GLU519
A	MET571
A	GLU572
A	TYR575
A	TYR580
A	ASN1073
A	HOH1389
A	HOH1506
A	ZN1
A	HOH120
A	GLU319
A	VAL459
A	GLY460

---

site_id	AC3
Number of Residues	9
Details	BINDING SITE FOR RESIDUE GOL A 2

Chain	Residue
A	LYS479
A	TYR880
A	HIS886
A	VAL887
A	ASP888
A	GLN891
A	ARG895
A	TYR925
A	HOH1880

---

site_id	AC4
Number of Residues	11
Details	BINDING SITE FOR RESIDUE GOL A 4

Chain	Residue
A	HOH19
A	VAL459
A	GLY460
A	ASN471
A	ASN473
A	SER474
A	ARG489
A	ASN994
A	ARG997
A	HOH1506
A	HOH1886

---

site_id	AC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG A 9

Chain	Residue
A	HOH1907
A	HOH1908
A	HOH1909
A	HOH1910
A	HOH1911

---

Functional Information from PROSITE/UniProt

site_id	PS00142
Number of Residues	10
Details	ZINC_PROTEASE Neutral zinc metallopeptidases, zinc-binding region signature. VVGHEYFHQY

Chain	Residue	Details
A	VAL493-TYR502

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"UniProtKB","id":"P15144","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	3
Details	Binding site: {"evidences":[{"source":"PubMed","id":"19196988","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"21366301","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"3EBH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3EBI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3Q43","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"19196988","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"21366301","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"3EBH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3Q43","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	3
Details	Binding site: {"evidences":[{"source":"PubMed","id":"19196988","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21366301","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21844374","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23713488","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23897806","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25299353","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"25645579","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26406322","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26807544","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"30537832","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"32182520","evidenceCode":"ECO:0000269"},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"submission","publicationDate":"JUL-2017","submissionDatabase":"PDB data bank","title":"Crystal structure of Plasmodium falciparum aminopeptidase N in complex with actinonin.","authors":["Marapaka A.K.","Addlagatta A."]}},{"source":"Reference","evidenceCode":"ECO:0000269","citation":{"citationType":"journal article","publicationDate":"2022","firstPage":"2550","lastPage":"2554","volume":"33","journal":"Chin. Chem. Lett.","title":"Development of peptidomimetic hydroxamates as PfA-M1 and PfA-M17 dual inhibitors: Biological evaluation and structural characterization by cocrystallization.","authors":["Marapaka A.K.","Sankoju P.","Zhang G.","Ding Y.","Ma C.","Pillalamarri V.","Sudhakar P.","Reddi B.","Sijwali P.S.","Zhang Y.","Addlagatta A."],"citationCrossReferences":[{"database":"DOI","id":"10.1016/j.cclet.2021.09.102"}]}},{"source":"PDB","id":"3T8V","evidenceCode":"ECO:0000312"},{"source":"PDB","id":"5Y1Q","evidenceCode":"ECO:0000312"},{"source":"PDB","id":"3EBG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3EBH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3EBI","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3Q43","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3Q44","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4J3B","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4K5L","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4K5M","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4K5N","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4K5O","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4K5P","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4R5T","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4R5V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4R5X","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4X2U","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZQT","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZW3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZW5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZW6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZW7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZW8","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZX3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZX4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZX5","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4ZX6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5XM7","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5Y19","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5Y1H","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5Y1K","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5Y1R","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5Y1S","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5Y1T","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5Y1V","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5Y1W","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5Y1X","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5Y3I","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6EA1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6EA2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6EAA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6EAB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6EE3","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6EE4","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6EE6","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6EED","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6SBQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"6SBR","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	1
Details	Site: {"description":"Important for substrate specificity","evidences":[{"source":"PubMed","id":"23897806","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	1
Details	Site: {"description":"Transition state stabilizer","evidences":[{"source":"UniProtKB","id":"P15144","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI7
Number of Residues	1
Details	Site: {"description":"Cleavage","evidences":[{"source":"PubMed","id":"21659511","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---