9AV8

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	35230.0	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 (A)	7-[3-chloro-4-(cyclobutylmethoxy)benzene-1-sulfonamido]-2-methyl-2H-indazole-4-carboxylic acid	non-polymer		449.9	1	Chemie (A1AG6)
4	F, G (A, B)	water	water		18.0	138	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
Gly 198	Ala 198	engineered mutation
Ser 201	Leu 201	engineered mutation
Ala 205	Thr 205	engineered mutation
Val 236	Ile 236	engineered mutation
Ile 263	Tyr 263	engineered mutation
Phe 266	Tyr 266	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	70460.0
Non-Polymers*	Number of molecules	3
	Total formula weight	1776.8
All*	Total formula weight	72236.7

*Water molecules are not included.