4ITU

Crystal structure of S-2-HYDROXYPROPYL COENZYME M DEHYDROGENASE (S-HPCDH) bound to S-HPC AND NADH

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, D (A, B, C, D)	Short-chain dehydrogenase/reductase SDR	polymer	269	27112.8	4	UniProt (A7IQH5) Pfam (PF13561)	Xanthobacter autotrophicus
2	E, G, I, K (A, B, C, D)	1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE	non-polymer		665.4	4	Chemie (NAI) PubChem (16219774) PubChem (44119956) PubChem (44415182) PubChem (439153) PubChem (124934832) PubChem (126455899) PubChem (134693949) PubChem (12309339) PubChem (12309347) PubChem (140875346) PubChem (162951601) PubChem (162951600) PubChem (164575491) PubChem (169545638) PubChem (170905224) PubChem (174316169) PubChem (94865921) PubChem (94865923) PubChem (928) PubChem (124432988) PubChem (124934831) PubChem (124934833) PubChem (11250888) PubChem (129607000) PubChem (129628338) PubChem (12309341) PubChem (146167236) PubChem (162951602) PubChem (174084875)
3	F, H, J, L (A, B, C, D)	2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid	non-polymer		200.3	4	Chemie (1HS) PubChem (443230) PubChem (443232) PubChem (4489452)
4	M, N, O, P (A, B, C, D)	water	water		18.0	895	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 255 (UniProt: A7IQH5)

PDB	External Database	Details
Met -13	-	expression tag
Gly -12	-	expression tag
Ser -11	-	expression tag
Ser -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
Ser -3	-	expression tag
Gln -2	-	expression tag
Asp -1	-	expression tag
Pro 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	108451.1
Non-Polymers*	Number of molecules	8
	Total formula weight	3462.9
All*	Total formula weight	111914.0

*Water molecules are not included.