8TWT

Crystal structure of nitrile synthase AetD with substrate bound and cofactor partially assembled

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	AetD	polymer	260	30312.5	2	UniProt (A0A861B387) In PDB	Aetokthonos hydrillicola
2	A, B	(2S)-2-azanyl-3-[5,7-bis(bromanyl)-1H-indol-3-yl]propanoic acid	non-polymer		362.0	2	Chemie (67I)
3	A, B	D-MALATE	non-polymer		134.1	2	Chemie (MLT)
4	A	SUCCINIC ACID	non-polymer		118.1	1	Chemie (SIN)
5	A, B	FE (III) ION	non-polymer		55.8	3	Chemie (FE)
6	B	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
7		water	water		18.0	178	Chemie (HOH)

Sequence modifications

A, B: 1 - 239 (UniProt: A0A861B387)

PDB	External Database	Details
Met -20	-	expression tag
Gly -19	-	expression tag
Ser -18	-	expression tag
Ser -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
Ser -10	-	expression tag
Ser -9	-	expression tag
Gly -8	-	expression tag
Leu -7	-	expression tag
Val -6	-	expression tag
Pro -5	-	expression tag
Arg -4	-	expression tag
Gly -3	-	expression tag
Ser -2	-	expression tag
His -1	-	expression tag
Met 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	60624.9
Non-Polymers*	Number of molecules	9
	Total formula weight	1369.9
All*	Total formula weight	61994.8

*Water molecules are not included.