9S04

PYCR1 in complex with 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1- yl)ethanone

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, C, D, E (A, B, C, D, E)	Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial	polymer	342	36075.5	5	UniProt (P32322) Pfam (PF03807) Pfam (PF14748)	Homo sapiens (human)	P5C reductase 1,P5CR 1
2	F, I, L, O, T (A, B, C, D, E)	L(+)-TARTARIC ACID	non-polymer		150.1	5	Chemie (TLA)
3	G, J, M, P, U (A, B, C, D, E)	1-[2,4-bis(fluoranyl)phenyl]-2-(1,2,4-triazol-1-yl)ethanone	non-polymer		223.2	5	Chemie (A1JKQ)
4	H, K, N, Q, R... (A, B, C, D)	1,2-ETHANEDIOL	non-polymer		62.1	6	Chemie (EDO)
5	V, W, X, Y, Z (A, B, C, D, E)	water	water		18.0	842	Chemie (HOH)

Sequence modifications

A, B, C, D, E: 0 - 319 (UniProt: P32322)

PDB	External Database	Details
Met -22	-	initiating methionine
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
Ser -15	-	expression tag
Ser -14	-	expression tag
Gly -13	-	expression tag
Val -12	-	expression tag
Asp -11	-	expression tag
Leu -10	-	expression tag
Gly -9	-	expression tag
Thr -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	5
	Total formula weight	180377.3
Non-Polymers*	Number of molecules	16
	Total formula weight	2238.7
All*	Total formula weight	182616.0

*Water molecules are not included.