5N81

Crystal structure of an engineered TycA variant in complex with an O-propargyl-beta-Tyr-AMP analog

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Tyrocidine synthase 1	polymer	427	47687.0	2	UniProt (P09095) Pfam (PF00501) In PDB	Brevibacillus parabrevis	Tyrocidine synthase I
2	A, B	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(3~{S})-3-azanyl-3-(4-prop-2-ynoxyphenyl)propanoyl]sulfamate	non-polymer		547.5	2	Chemie (8Q2)
3	A, B	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
4	B	2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		209.2	1	Chemie (BTB)
5		water	water		18.0	848	Chemie (HOH)

Sequence modifications

A, B: 13 - 427 (UniProt: P09095)

PDB	External Database	Details
Met 1	-	initiating methionine
His 2	-	expression tag
His 3	-	expression tag
His 4	-	expression tag
His 5	-	expression tag
His 6	-	expression tag
His 7	-	expression tag
Ser 8	-	expression tag
Gly 9	-	expression tag
Arg 10	-	expression tag
Ser 11	-	expression tag
Val 12	-	expression tag
Val 234	Ala 224	conflict
Ser 237	Trp 227	conflict
-	Thr 316	deletion
Cys 326	Ser 317	conflict
Leu 327	Ile 318	conflict
Val 328	Cys 319	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	95374.0
Non-Polymers*	Number of molecules	5
	Total formula weight	1496.4
All*	Total formula weight	96870.5

*Water molecules are not included.