5U89

Crystal structure of a cross-module fragment from the dimodular NRPS DhbF

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Amino acid adenylation domain protein	polymer	1080	121345.1	1	UniProt (A0A0F6BHX2) Pfam (PF00501) Pfam (PF13193) Pfam (PF00550) Pfam (PF00668) UniProt (by SIFTS) (A0AAN0YL29)	Geobacillus sp.	Bacillibactin synthetase subunit F
2	B (B)	MbtH domain protein	polymer	83	9246.3	1	UniProt (A0A0F6BHX3) Pfam (PF03621) UniProt (by SIFTS) (A0AAN0YLT5)	Geobacillus sp.
3	C (A)	5'-({[(2R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosine	non-polymer		743.7	1	Chemie (MJ8) PubChem (126961715)

Sequence modifications

A: 437 - 1504 (UniProt: A0A0F6BHX2)

PDB	External Database	Details
Gly 434	-	expression tag
Ala 435	-	expression tag
Met 436	-	expression tag
Ala 1505	-	expression tag
Ala 1506	-	expression tag
Ala 1507	-	expression tag
Glu 1508	-	expression tag
Asn 1509	-	expression tag
Leu 1510	-	expression tag
Tyr 1511	-	expression tag
Phe 1512	-	expression tag
Gln 1513	-	expression tag

B: 5 - 83 (UniProt: A0A0F6BHX3)

PDB	External Database	Details
Gly 1	-	expression tag
Ala 2	-	expression tag
Met 3	-	expression tag
Gly 4	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	130591.4
Non-Polymers*	Number of molecules	1
	Total formula weight	743.7
All*	Total formula weight	131335.1

*Water molecules are not included.