5OX2

Crystal structure of thymoligase, a substrate-tailored peptiligase variant

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Subtilisin BPN'	polymer	272	27468.4	1	UniProt (P00782) Pfam (PF00082)	Bacillus amyloliquefaciens	Alkaline protease,Subtilisin DFE,Subtilisin Novo
2	B (P)	Fragment of prodomain	polymer	9	1008.0	1	UniProt (by SIFTS) (P00782)	Bacillus amyloliquefaciens
3	C, D, E, F (A)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
4	G, H (A, P)	water	water		18.0	52	Chemie (HOH)

Sequence modifications

A: 1 - 275 (UniProt: P00782)

PDB	External Database	Details
Lys 2	Gln 109	engineered mutation
Cys 3	Ser 110	engineered mutation
Ser 5	Pro 112	engineered mutation
Ala 9	Ser 116	engineered mutation
Leu 31	Ile 138	engineered mutation
Asn 43	Lys 150	engineered mutation
Phe 50	Met 157	engineered mutation
-	Val 179	deletion
-	Ala 180	deletion
-	Ala 181	deletion
-	Leu 182	deletion
-	Asn 183	deletion
-	Asn 184	deletion
-	Ser 185	deletion
-	Ile 186	deletion
-	Gly 187	deletion
Ala 74	Gly 190	engineered mutation
Asn 156	Glu 263	engineered mutation
Asp 166	Gly 273	engineered mutation
Ala 169	Gly 276	engineered mutation
Pro 188	Ser 295	engineered mutation
Trp 189	Phe 296	engineered mutation
Cys 206	Gln 313	engineered mutation
Gly 212	Asn 319	engineered mutation
Arg 217	Tyr 324	engineered mutation
Ser 218	Asn 325	engineered mutation
Cys 221	Ser 328	engineered mutation
Gly 222	Met 329	engineered mutation
Asn 225	Pro 332	engineered mutation
Ala 254	Thr 361	engineered mutation
Glu 271	Gln 378	engineered mutation
His 276	-	expression tag
His 277	-	expression tag
His 278	-	expression tag
His 279	-	expression tag
His 280	-	expression tag
His 281	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	28476.5
Non-Polymers*	Number of molecules	4
	Total formula weight	384.3
All*	Total formula weight	28860.7

*Water molecules are not included.