9AV5

Design and application of synthetic 17B-HSD13 substrates to drug discovery, and to reveal preserved catalytic activity of protective human variants

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, B (A, B)	Hydroxysteroid 17-beta dehydrogenase 13	polymer	315	35350.1	2	UniProt (A0A8C0PP93) Pfam (PF00106)	Homo sapiens (human)
2	C, E (A, B)	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	2	Chemie (NAD)
3	D, F (A, B)	8-(3,4-dichlorobenzene-1-sulfonamido)quinoline-5-carboxylic acid	non-polymer		397.2	2	Chemie (A1AG5)
4	G, H (A, B)	water	water		18.0	13	Chemie (HOH)

Sequence modifications

A, B: 2 - 300 (UniProt: A0A8C0PP93)

PDB	External Database	Details
Met 0	-	expression tag
Gly 1	-	expression tag
Glu 177	Gly 177	engineered mutation
Gly 178	Val 178	engineered mutation
Ala 205	Thr 205	engineered mutation
Val 293	Ile 293	engineered mutation
Gly 301	-	expression tag
Ser 302	-	expression tag
Gly 303	-	expression tag
His 304	-	expression tag
His 305	-	expression tag
His 306	-	expression tag
His 307	-	expression tag
His 308	-	expression tag
His 309	-	expression tag
His 310	-	expression tag
His 311	-	expression tag
His 312	-	expression tag
His 313	-	expression tag
His 314	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	70700.3
Non-Polymers*	Number of molecules	4
	Total formula weight	2121.3
All*	Total formula weight	72821.6

*Water molecules are not included.