3CGD

Pyridine Nucleotide Complexes with Bacillus anthracis Coenzyme A-Disulfide Reductase: A Structural Analysis of Dual NAD(P)H Specificity

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)	Pyridine nucleotide-disulfide oxidoreductase, class I	polymer	480	53577.8	2	UniProt (Q81TK8) Pfam (PF07992) Pfam (PF02852) UniProt (by SIFTS) (A0A6L7HMK7)	Bacillus anthracis str.
2	C, F (A, B)	COENZYME A	non-polymer		767.5	2	Chemie (COA)
3	D, G (A, B)	FLAVIN-ADENINE DINUCLEOTIDE	non-polymer		785.5	2	Chemie (FAD)
4	E, H (A, B)	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	2	Chemie (NAD)
5	I, J (A, B)	water	water		18.0	460	Chemie (HOH)

Sequence modifications

A, B: 1 - 444 (UniProt: Q81TK8)

PDB	External Database	Details
Met -35	-	expression tag
Gly -34	-	expression tag
Gly -33	-	expression tag
Ser -32	-	expression tag
His -31	-	expression tag
His -30	-	expression tag
His -29	-	expression tag
His -28	-	expression tag
His -27	-	expression tag
His -26	-	expression tag
Gly -25	-	expression tag
Met -24	-	expression tag
Ala -23	-	expression tag
Ser -22	-	expression tag
Met -21	-	expression tag
Thr -20	-	expression tag
Gly -19	-	expression tag
Gly -18	-	expression tag
Gln -17	-	expression tag
Gln -16	-	expression tag
Met -15	-	expression tag
Gly -14	-	expression tag
Arg -13	-	expression tag
Thr -12	-	expression tag
Leu -11	-	expression tag
Tyr -10	-	expression tag
Asp -9	-	expression tag
Asp -8	-	expression tag
Asp -7	-	expression tag
Asp -6	-	expression tag
Lys -5	-	expression tag
Asp -4	-	expression tag
Arg -3	-	expression tag
Trp -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	107155.7
Non-Polymers*	Number of molecules	6
	Total formula weight	4433.0
All*	Total formula weight	111588.7

*Water molecules are not included.