3ICS

Crystal structure of partially reduced Bacillus anthracis CoADR-RHD

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)	Coenzyme A-Disulfide Reductase	polymer	588	66008.3	2	UniProt (Q81UT5) Pfam (PF07992) Pfam (PF02852) Pfam (PF00581) UniProt (by SIFTS) (A0A6L7H7X4)	Bacillus anthracis	Pyridine nucleotide-disulfide oxidoreductase, class I
2	C, F (A, B)	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	2	Chemie (FAD)
3	D, G (A, B)	COENZYME A	non-polymer		767.5	2	Chemie (COA)
4	E (B)	ADENOSINE-5'-DIPHOSPHATE	non-polymer		427.2	1	Chemie (ADP)
5	H, I (A, B)	water	water		18.0	728	Chemie (HOH)

Sequence modifications

A, B: 2 - 554 (UniProt: Q81UT5)

PDB	External Database	Details
Mse -33	-	expression tag
Gly -32	-	expression tag
Gly -31	-	expression tag
Ser -30	-	expression tag
His -29	-	expression tag
His -28	-	expression tag
His -27	-	expression tag
His -26	-	expression tag
His -25	-	expression tag
His -24	-	expression tag
Gly -23	-	expression tag
Mse -22	-	expression tag
Ala -21	-	expression tag
Ser -20	-	expression tag
Mse -19	-	expression tag
Thr -18	-	expression tag
Gly -17	-	expression tag
Gly -16	-	expression tag
Gln -15	-	expression tag
Gln -14	-	expression tag
Mse -13	-	expression tag
Gly -12	-	expression tag
Arg -11	-	expression tag
Thr -10	-	expression tag
Leu -9	-	expression tag
Tyr -8	-	expression tag
Asp -7	-	expression tag
Asp -6	-	expression tag
Asp -5	-	expression tag
Asp -4	-	expression tag
Lys -3	-	expression tag
Asp -2	-	expression tag
Arg -1	-	expression tag
Trp 0	-	expression tag
Gly 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	132016.6
Non-Polymers*	Number of molecules	5
	Total formula weight	3533.4
All*	Total formula weight	135550.0

*Water molecules are not included.