9Q46

Ternary complex of PYCR1 with the allosteric inhibitor 2-[(2,6-dichlorophenyl)amino]pyridine-3-sulfonic acid in two remote sites and the active site, and (S)-(-)-2-Hydroxy-3,3-dimethylbutyric acid in the active site

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)	Pyrroline-5-carboxylate reductase 1, mitochondrial	polymer	316	33532.6	5	UniProt (P32322)	Homo sapiens (human)	P5C reductase 1,P5CR 1
2	F, J, M, Q, S (A, B, C, D, E)	(2S)-2-hydroxy-3,3-dimethylbutanoic acid	non-polymer		132.2	5	Chemie (G8I)
3	G, I, K, L, N... (A, B, C, D, E)	2-(2,6-dichloroanilino)pyridine-3-sulfonic acid	non-polymer		319.2	9	Chemie (A1CFJ)
4	H (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
5	U, V, W, X, Y (A, B, C, D, E)	water	water		18.0	865	Chemie (HOH)

Sequence modifications

A, B, C, D, E: 1 - 294 (UniProt: P32322)

PDB	External Database	Details
Met -21	-	initiating methionine
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
Ser -14	-	expression tag
Ser -13	-	expression tag
Gly -12	-	expression tag
Val -11	-	expression tag
Asp -10	-	expression tag
Leu -9	-	expression tag
Gly -8	-	expression tag
Thr -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Ser 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	5
	Total formula weight	167662.9
Non-Polymers*	Number of molecules	15
	Total formula weight	3629.3
All*	Total formula weight	171292.2

*Water molecules are not included.