9Q45

Quaternary complex of PYCR1 with the allosteric inhibitor 1-benzyl-1H-1,3-benzodiazole-2-sulfonic acid in a remote site and NADH and (S)-tetrahydrofuran-2-carboxylic 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, L, N, Q (A, B, C, D, E)	TETRAHYDROFURAN-2-CARBOXYLIC ACID	non-polymer		116.1	5	Chemie (TFB)
3	G, I, K, O, P (A, B, C, D, E)	1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE	non-polymer		665.4	5	Chemie (NAI)
4	H, M (B, C)	1-benzyl-1H-1,3-benzimidazole-2-sulfonic acid	non-polymer		288.3	2	Chemie (A1CFK)
5	R, S (E)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	2	Chemie (PEG)
6	T, U, V, W, X (A, B, C, D, E)	water	water		18.0	839	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	14
	Total formula weight	4696.7
All*	Total formula weight	172359.5

*Water molecules are not included.