4UCW

Structure of the T18V small subunit mutant of D. fructosovorans NiFe- hydrogenase

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C	HYDROGENASE (NIFE) SMALL SUBUNIT HYDA	polymer	264	28345.3	3	UniProt (E1K248) Pfam (PF01058) Pfam (PF14720) UniProt (by SIFTS) (P18187) In PDB	DESULFOVIBRIO FRUCTOSIVORANS	NIFE-HYDROGENASE SMALL SUBUNIT
2	Q, R, S	NICKEL-DEPENDENT HYDROGENASE LARGE SUBUNIT	polymer	563	61200.8	3	UniProt (E1K247) Pfam (PF00374) UniProt (by SIFTS) (P18188) In PDB	DESULFOVIBRIO FRUCTOSIVORANS	NIFE-HYDROGENASE LARGE SUBUNIT
3	S, A, Q, R	GLYCEROL	non-polymer		92.1	5	Chemie (GOL)
4	A, B, C	IRON/SULFUR CLUSTER	non-polymer		351.6	6	Chemie (SF4)
5	A, B, C	FE3-S4 CLUSTER	non-polymer		295.8	3	Chemie (F3S)
6	Q, R, S	CARBONMONOXIDE-(DICYANO) IRON	non-polymer		135.9	3	Chemie (FCO)
7	S, Q, R	NICKEL (II) ION	non-polymer		58.7	3	Chemie (NI)
8	S, Q, R	MAGNESIUM ION	non-polymer		24.3	3	Chemie (MG)
9		water	water		18.0	568	Chemie (HOH)

Sequence modifications

A, B, C: 1 - 264 (UniProt: E1K248)

PDB	External Database	Details
Val 18	Thr 68	engineered mutation

Q, R, S: 2 - 549 (UniProt: E1K247)

PDB	External Database	Details
Ala -13	-	expression tag
Ser -12	-	expression tag
Trp -11	-	expression tag
Ser -10	-	expression tag
His -9	-	expression tag
Pro -8	-	expression tag
Gln -7	-	expression tag
Phe -6	-	expression tag
Glu -5	-	expression tag
Lys -4	-	expression tag
Gly -3	-	expression tag
Ala -2	-	expression tag
Ser -1	-	expression tag
Gly 0	-	expression tag
Ala 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	268638.4
Non-Polymers*	Number of molecules	23
	Total formula weight	4114.4
All*	Total formula weight	272752.7

*Water molecules are not included.