3TVJ

Catalytic fragment of MASP-2 in complex with its specific inhibitor developed by directed evolution on SGCI scaffold

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Mannan-binding lectin serine protease 2 A chain	polymer	86	9217.3	1	UniProt (O00187) Pfam (PF00084)	Homo sapiens (human)	Mannan-binding lectin serine protease 2, MBL-associated serine protease 2, Mannose-binding protein-associated serine protease 2, MASP-2
2	B (B)	Mannan-binding lectin serine protease 2 B chain	polymer	242	26543.0	1	UniProt (O00187) Pfam (PF00089)	Homo sapiens (human)	Mannan-binding lectin serine protease 2, MBL-associated serine protease 2, Mannose-binding protein-associated serine protease 2, MASP-2
3	C (I)	Protease inhibitor SGPI-2	polymer	38	4020.5	1	UniProt (O46162) Pfam (PF05375)	Schistocerca gregaria (desert locust)	Schistocerca gregaria chymotrypsin inhibitor, SGCI
4	D (B)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
5	E, F, G (A, B, I)	water	water		18.0	509	Chemie (HOH)

Sequence modifications

A: 363 - 444 (UniProt: O00187)

PDB	External Database	Details
Ala 359	-	expression tag
Ser 360	-	expression tag
Met 361	-	expression tag
Thr 362	-	expression tag
Asp 413	Glu 413	conflict

I: 1 - 35 (UniProt: O46162)

PDB	External Database	Details
Gly -2	-	expression tag
Ser -1	-	expression tag
Gly 0	-	expression tag
Val 27	Ala 83	engineered mutation
Lys 30	Leu 86	engineered mutation
Leu 31	Lys 87	engineered mutation
Trp 32	Ala 88	engineered mutation
Asn 34	Pro 90	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	39780.8
Non-Polymers*	Number of molecules	1
	Total formula weight	96.1
All*	Total formula weight	39876.9

*Water molecules are not included.