4UE3

The Mechanism of Hydrogen Activation by NiFe-hydrogenases and the Importance of the active site Arginine

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (SSS, TTT)	Hydrogenase-1 small chain	polymer	264	29126.4	2	UniProt (P69739) Pfam (PF01058) Pfam (PF14720)	Escherichia coli (strain K12)	HYD1,Membrane-bound hydrogenase 1 small subunit,NiFe hydrogenase
2	B, D (LLL, MMM)	Hydrogenase-1 large chain	polymer	581	64608.2	2	UniProt (P0ACD8) Pfam (PF00374)	Escherichia coli (strain K12)	HYD1,Membrane-bound hydrogenase 1 large subunit,NiFe hydrogenase
3	E, N (SSS, TTT)	IRON/SULFUR CLUSTER	non-polymer		351.6	2	Chemie (SF4)
4	F, O (SSS, TTT)	FE3-S4 CLUSTER	non-polymer		295.8	2	Chemie (F3S)
5	G, P (SSS, TTT)	FE4-S3 CLUSTER	non-polymer		319.6	2	Chemie (SF3)
6	H, I, Q, R (SSS, TTT)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
7	J, S, T, X (LLL, TTT, MMM)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
8	K, U (LLL, MMM)	CARBONMONOXIDE-(DICYANO) IRON	non-polymer		135.9	2	Chemie (FCO)
9	L, V (LLL, MMM)	NICKEL (II) ION	non-polymer		58.7	2	Chemie (NI)
10	M, W (LLL, MMM)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
11	Y (MMM)	LITHIUM ION	non-polymer		6.9	1	Chemie (LI)
12	AA, BA, CA, Z (LLL, TTT, MMM, SSS)	water	water		18.0	1340	Chemie (HOH)

Sequence modifications

LLL, MMM: 2 - 582 (UniProt: P0ACD8)

PDB	External Database	Details
Lys 509	Arg 509	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	187469.1
Non-Polymers*	Number of molecules	21
	Total formula weight	2904.8
All*	Total formula weight	190373.9

*Water molecules are not included.