7POA

An Irreversible, Promiscuous and Highly Thermostable Claisen-Condensation Biocatalyst Drives the Synthesis of Substituted Pyrroles

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)	8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase	polymer	421	46585.1	2	UniProt (Q5SHZ8) Pfam (PF00155)	Thermus thermophilus	AONS/AKB ligase,7-keto-8-amino-pelargonic acid synthase,7-KAP synthase,KAPA synthase,8-amino-7-ketopelargonate synthase,Alpha-oxoamine synthase,Glycine acetyltransferase
2	C, E (A, B)	PYRIDOXAL-5'-PHOSPHATE	non-polymer		247.1	2	Chemie (PLP)
3	D, F (A, B)	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	2	Chemie (MPD)
4	G (B)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
5	H, I (A, B)	water	water		18.0	486	Chemie (HOH)

Sequence modifications

A, B: 3 - 396 (UniProt: Q5SHZ8)

PDB	External Database	Details
Met -24	-	initiating methionine
Ser -23	-	expression tag
Tyr -22	-	expression tag
Tyr -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
Asp -14	-	expression tag
Tyr -13	-	expression tag
Asp -12	-	expression tag
Ile -11	-	expression tag
Pro -10	-	expression tag
Thr -9	-	expression tag
Thr -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Leu -5	-	expression tag
Tyr -4	-	expression tag
Phe -3	-	expression tag
Gln -2	-	expression tag
Gly -1	-	expression tag
Ala 0	-	expression tag
Met 1	-	expression tag
Gly 2	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	93170.3
Non-Polymers*	Number of molecules	5
	Total formula weight	826.7
All*	Total formula weight	93997.0

*Water molecules are not included.