6G7R

Structure of fully reduced variant E28Q of E. coli hydrogenase-1 at pH 8

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (S, T)	Hydrogenase-1 small chain	polymer	335	36814.7	2	UniProt (P69739) Pfam (PF01058) Pfam (PF14720)	Escherichia coli K-12	HYD1,Membrane-bound hydrogenase 1 small subunit,NiFe hydrogenase
2	B, D (L, M)	Hydrogenase-1 large chain	polymer	582	64750.4	2	UniProt (P0ACD8) Pfam (PF00374)	Escherichia coli (strain K12)	HYD1,Membrane-bound hydrogenase 1 large subunit,NiFe hydrogenase
3	E, N (S, T)	IRON/SULFUR CLUSTER	non-polymer		351.6	2	Chemie (SF4)
4	F, O (S, T)	FE3-S4 CLUSTER	non-polymer		295.8	2	Chemie (F3S)
5	G, P (S, T)	FE4-S3 CLUSTER	non-polymer		319.6	2	Chemie (SF3)
6	H, Q (S, T)	DODECYL-BETA-D-MALTOSIDE	non-polymer		510.6	2	Chemie (LMT)
7	I, J, R, S (S, T)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
8	K (L)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
9	L, T (L, M)	NI-FE REDUCED ACTIVE CENTER	non-polymer		195.6	2	Chemie (EJ2)
10	M, U (L, M)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
11	V, W, X, Y (S, L, T, M)	water	water		18.0	1732	Chemie (HOH)

Sequence modifications

S, T: 1 - 327 (UniProt: P69739)

PDB	External Database	Details
Arg 328	-	expression tag
Ser 329	-	expression tag
His 330	-	expression tag
His 331	-	expression tag
His 332	-	expression tag
His 333	-	expression tag
His 334	-	expression tag
His 335	-	expression tag

L, M: 1 - 582 (UniProt: P0ACD8)

PDB	External Database	Details
Gln 28	Glu 28	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	203130.2
Non-Polymers*	Number of molecules	17
	Total formula weight	3632.9
All*	Total formula weight	206763.1

*Water molecules are not included.