5MVC

Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Dihydroorotate dehydrogenase (quinone), mitochondrial	polymer	390	42636.4	1	UniProt (Q02127) Pfam (PF01180) In PDB	Homo sapiens (Human)	DHOdehase,Dihydroorotate oxidase
2	A	FLAVIN MONONUCLEOTIDE	non-polymer		456.3	1	Chemie (FMN)
3	A	OROTIC ACID	non-polymer		156.1	1	Chemie (ORO)
4	A	4-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,5-thiadiazole-3-carboxamide	non-polymer		369.3	1	Chemie (Y9B)
5	A	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
6	A	CHLORIDE ION	non-polymer		35.5	5	Chemie (CL)
7		water	water		18.0	288	Chemie (HOH)

Sequence modifications

A: 30 - 396 (UniProt: Q02127)

PDB	External Database	Details
Met 7	-	initiating methionine
Gly 8	-	expression tag
His 9	-	expression tag
His 10	-	expression tag
His 11	-	expression tag
His 12	-	expression tag
His 13	-	expression tag
His 14	-	expression tag
His 15	-	expression tag
His 16	-	expression tag
His 17	-	expression tag
His 18	-	expression tag
Ser 19	-	expression tag
Ser 20	-	expression tag
Gly 21	-	expression tag
His 22	-	expression tag
Ile 23	-	expression tag
Asp 24	-	expression tag
Asp 25	-	expression tag
Asp 26	-	expression tag
Asp 27	-	expression tag
Lys 28	-	expression tag
His 29	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	42636.4
Non-Polymers*	Number of molecules	10
	Total formula weight	1277.1
All*	Total formula weight	43913.5

*Water molecules are not included.