4IWW

Computational Design of an Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Unnatural Amino Acid Mediated Metalloprotein	polymer	258	29774.1	2	UniProt (Q06121) Pfam (PF00218)	Sulfolobus solfataricus	Indole-3-glycerol phosphate synthase, IGPS
2	C, D, E, F, G... (A, B)	SULFATE ION	non-polymer		96.1	9	Chemie (SO4)
3	I, M (A, B)	COBALT (II) ION	non-polymer		58.9	2	Chemie (CO)
4	N, O (A, B)	water	water		18.0	68	Chemie (HOH)

Sequence modifications

A, B: 2 - 248 (UniProt: Q06121)

PDB	External Database	Details
Glu 10	Lys 10	engineered mutation
Val 22	Phe 22	engineered mutation
Ala 70	Ser 70	engineered mutation
Met 110	Lys 110	engineered mutation
Bp5 133	Ile 133	engineered mutation
Thr 161	Asn 161	engineered mutation
Ser 180	Asn 180	engineered mutation
Gln 182	Arg 182	engineered mutation
Asp 184	Leu 184	engineered mutation
Asp 210	Glu 210	engineered mutation
Leu 246	Phe 246	engineered mutation
Glu 249	-	expression tag
Gly 250	-	expression tag
Ser 251	-	expression tag
Leu 252	-	expression tag
Glu 253	-	expression tag
His 254	-	expression tag
His 255	-	expression tag
His 256	-	expression tag
His 257	-	expression tag
His 258	-	expression tag
His 259	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	59548.2
Non-Polymers*	Number of molecules	11
	Total formula weight	982.4
All*	Total formula weight	60530.6

*Water molecules are not included.