7OCT

NADPH bound to the dehydrogenase domain of the bifunctional mannitol-1-phosphate dehydrogenase/phosphatase MtlD-N374A from Acinetobacter baumannii

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)	HAD hydrolase, family IA, variant 3	polymer	727	83505.2	2	UniProt (D0C7J2) Pfam (PF13419) Pfam (PF08125)	Acinetobacter baumannii (strain ATCC 19606 / DSM 30007 / CIP 70.34 / JCM 6841 / NBRC 109757 / NCIMB 12457 / NCTC 12156 / 81)
2	C, E, F (A)	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
3	D, M (A, B)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
4	G, Q (A, B)	NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		745.4	2	Chemie (NDP)
5	H, I, N, R, S... (A, B)	SULFATE ION	non-polymer		96.1	6	Chemie (SO4)
6	J, V (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
7	K (A)	POTASSIUM ION	non-polymer		39.1	1	Chemie (K)
8	L, T (B)	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	2	Chemie (EPE)
9	O, P (B)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
10	W, X (A, B)	water	water		18.0	75	Chemie (HOH)

Sequence modifications

A, B: 3 - 716 (UniProt: D0C7J2)

PDB	External Database	Details
Met 1	-	initiating methionine
Val 2	-	expression tag
Ala 374	Asn 373	engineered mutation
Ala 717	-	expression tag
Ala 718	-	expression tag
Ala 719	-	expression tag
Leu 720	-	expression tag
Glu 721	-	expression tag
His 722	-	expression tag
His 723	-	expression tag
His 724	-	expression tag
His 725	-	expression tag
His 726	-	expression tag
His 727	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	167010.5
Non-Polymers*	Number of molecules	20
	Total formula weight	3006.7
All*	Total formula weight	170017.2

*Water molecules are not included.