5ADU

The Mechanism of Hydrogen Activation by NiFe-hydrogenases

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (L, M)	Hydrogenase-1 large chain	polymer	582	64765.4	2	UniProt (P0ACD8) Pfam (PF00374)	Escherichia coli str. K-12 substr. MC4100	HYD1,Membrane-bound hydrogenase 1 large subunit,NiFe hydrogenase
2	C, D (S, T)	Hydrogenase-1 small chain	polymer	335	36814.7	2	UniProt (P69739) Pfam (PF01058) Pfam (PF14720)	Escherichia coli str. K-12 substr. MC4100	HYD1,Membrane-bound hydrogenase 1 small subunit,NiFe hydrogenase
3	E, H (L, M)	CARBONMONOXIDE-(DICYANO) IRON	non-polymer		135.9	2	Chemie (FCO)
4	F, I (L, M)	NICKEL (II) ION	non-polymer		58.7	2	Chemie (NI)
5	G, J (L, M)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
6	K, R (M, S)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
7	L, S (S, T)	IRON/SULFUR CLUSTER	non-polymer		351.6	2	Chemie (SF4)
8	M, T (S, T)	FE3-S4 CLUSTER	non-polymer		295.8	2	Chemie (F3S)
9	N, U (S, T)	FE4-S3 CLUSTER	non-polymer		319.6	2	Chemie (SF3)
10	O, V (S, T)	DODECYL-BETA-D-MALTOSIDE	non-polymer		510.6	2	Chemie (LMT)
11	P, Q, W, X (S, T)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
12	AA, BA, Y, Z (S, T, L, M)	water	water		18.0	1093	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Asn 118	Asp 118	engineered mutation
Asn 574	Asp 574	engineered mutation

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

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	203160.2
Non-Polymers*	Number of molecules	20
	Total formula weight	3727.0
All*	Total formula weight	206887.2

*Water molecules are not included.