8R66

Crystal structure of ThsA Macro domain in complex with signaling molecule

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)	Thoeris protein ThsA	polymer	253	28995.8	2	UniProt (I2C645)	Bacillus amyloliquefaciens
2	C, E (A, B)	(2~{S})-3-[1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]imidazol-4-yl]-2-azanyl-propanoic acid	non-polymer		696.5	2	Chemie (Y65)
3	D (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4	F, G (A, B)	water	water		18.0	82	Chemie (HOH)

Sequence modifications

A, B: 83 - 297 (UniProt: I2C645)

PDB	External Database	Details
Met 81	-	initiating methionine
Gly 82	-	expression tag
Val 298	-	expression tag
Asp 299	-	expression tag
Thr 300	-	expression tag
Gly 301	-	expression tag
Asn 302	-	expression tag
Gly 303	-	expression tag
Ser 304	-	expression tag
Ala 305	-	expression tag
Trp 306	-	expression tag
Ser 307	-	expression tag
His 308	-	expression tag
Pro 309	-	expression tag
Gln 310	-	expression tag
Phe 311	-	expression tag
Glu 312	-	expression tag
Lys 313	-	expression tag
Gly 314	-	expression tag
Gly 315	-	expression tag
Gly 316	-	expression tag
Ser 317	-	expression tag
Gly 318	-	expression tag
Gly 319	-	expression tag
Gly 320	-	expression tag
Ser 321	-	expression tag
Gly 322	-	expression tag
Gly 323	-	expression tag
Ser 324	-	expression tag
Ala 325	-	expression tag
Trp 326	-	expression tag
Ser 327	-	expression tag
His 328	-	expression tag
Pro 329	-	expression tag
Gln 330	-	expression tag
Phe 331	-	expression tag
Glu 332	-	expression tag
Lys 333	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	57991.6
Non-Polymers*	Number of molecules	3
	Total formula weight	1489.0
All*	Total formula weight	59480.6

*Water molecules are not included.