6K30

Binding pose 2 of 2-CF3 bound AsqJ complex

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	B	Iron/alpha-ketoglutarate-dependent dioxygenase asqJ	polymer	327	36107.2	1	UniProt (Q5AR53) Pfam (PF05721) In PDB	Emericella nidulans (strain FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL 194 / M139)	4'-methoxyviridicatin/aspoquinolone biosynthesis cluster protein asqJ,Aspoquinolone biosynthesis protein J
2	B	FE (III) ION	non-polymer		55.8	1	Chemie (FE)
3	B	(3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione	non-polymer		346.3	1	Chemie (CV3)
4	B	SUCCINIC ACID	non-polymer		118.1	1	Chemie (SIN)
5		water	water		18.0	13	Chemie (HOH)

Sequence modifications

B: 1 - 308 (UniProt: Q5AR53)

PDB	External Database	Details
Met -18	-	initiating methionine
Gly -17	-	expression tag
Ser -16	-	expression tag
Ser -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36107.2
Non-Polymers*	Number of molecules	3
	Total formula weight	520.2
All*	Total formula weight	36627.5

*Water molecules are not included.