9FXJ

Crystal structure of cobalt(II)-substituted double mutant Y115E Y117E human Glutaminyl Cyclase in complex with PBD-150

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	Glutaminyl-peptide cyclotransferase	polymer	341	38894.8	3	UniProt (Q16769) Pfam (PF04389) In PDB	Homo sapiens (human)	Glutaminyl cyclase,QC,sQC,Glutaminyl-tRNA cyclotransferase,Glutamyl cyclase,EC
2	A, B, C	COBALT (II) ION	non-polymer		58.9	3	Chemie (CO)
3	A, B, C	1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea	non-polymer		320.4	3	Chemie (PBD)
4	A, B, C	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
5		water	water		18.0	305	Chemie (HOH)

Sequence modifications

A, B, C: 32 - 361 (UniProt: Q16769)

PDB	External Database	Details
Met 21	-	initiating methionine
Arg 22	-	expression tag
Gly 23	-	expression tag
Ser 24	-	expression tag
His 25	-	expression tag
His 26	-	expression tag
His 27	-	expression tag
His 28	-	expression tag
His 29	-	expression tag
His 30	-	expression tag
Gly 31	-	expression tag
Glu 115	Tyr 115	engineered mutation
Glu 117	Tyr 117	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	116684.4
Non-Polymers*	Number of molecules	9
	Total formula weight	1426.2
All*	Total formula weight	118110.6

*Water molecules are not included.