7UD6

Designed Enzyme SH3-588 (Catechol O-methyltransferase catalytic domain and Src homology 3 binding domain fusion)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Tyrosine-protein kinase Fyn,Catechol O-methyltransferase	polymer	293	32634.0	1	UniProt (E5RFS5) UniProt (P22734) Pfam (PF00018) Pfam (PF01596) UniProt (by SIFTS) (P06241)	Homo sapiens (human)
2	B (A)	S-ADENOSYL-L-HOMOCYSTEINE	non-polymer		384.4	1	Chemie (SAH)
3	C (A)	POTASSIUM ION	non-polymer		39.1	1	Chemie (K)
4	D (A)	water	water		18.0	2	Chemie (HOH)

Sequence modifications

A: 2 - 57 (UniProt: E5RFS5)

PDB	External Database	Details
Met 1	-	initiating methionine
Val 26	Gln 110	engineered mutation
Arg 29	Asn 113	engineered mutation
Leu 37	Glu 121	engineered mutation
Val 39	Arg 123	engineered mutation
Gln 46	Thr 130	engineered mutation
Gly 58	-	linker
Gly 59	-	linker
Ser 60	-	linker
Gly 61	-	linker
Gly 62	-	linker
Ser 63	-	linker
Gly 64	-	linker
Gly 65	-	linker

A: 66 - 277 (UniProt: P22734)

PDB	External Database	Details
Glu 73	Arg 54	engineered mutation
Phe 74	Tyr 55	engineered mutation
Leu 77	Gln 58	engineered mutation
Val 78	Asn 59	engineered mutation
Gln 93	Thr 74	engineered mutation
Tyr 97	Gln 78	engineered mutation
Ala 98	Lys 79	engineered mutation
Ile 153	Met 134	engineered mutation
Cys 157	Tyr 138	engineered mutation
Gly 278	-	expression tag
Glu 279	-	expression tag
Asn 280	-	expression tag
Leu 281	-	expression tag
Tyr 282	-	expression tag
Phe 283	-	expression tag
Gln 284	-	expression tag
Ser 285	-	expression tag
Ala 286	-	expression tag
Gly 287	-	expression tag
His 288	-	expression tag
His 289	-	expression tag
His 290	-	expression tag
His 291	-	expression tag
His 292	-	expression tag
His 293	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	32634.0
Non-Polymers*	Number of molecules	2
	Total formula weight	423.5
All*	Total formula weight	33057.5

*Water molecules are not included.