3TY5

Crystal Structure of C. thermocellum PNKP Ligase domain in complex with ATP

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Polynucleotide 2',3'-cyclic phosphate phosphodiesterase / polynucleotide 5'-hydroxyl-kinase / polynucleotide 3'-phosphatase	polymer	413	47475.3	2	UniProt (A3DJ38) Pfam (PF16542)	Clostridium thermocellum
2	C (A)	ADENOSINE-5'-TRIPHOSPHATE	non-polymer		507.2	1	Chemie (ATP)
3	D (B)	ADENOSINE-5'-DIPHOSPHATE	non-polymer		427.2	1	Chemie (ADP)
4	E (B)	TRIETHYLENE GLYCOL	non-polymer		150.2	1	Chemie (PGE)
5	F, G (A, B)	water	water		18.0	213	Chemie (HOH)

Sequence modifications

A, B: 479 - 870 (UniProt: A3DJ38)

PDB	External Database	Details
Met 458	-	expression tag
Gly 459	-	expression tag
His 460	-	expression tag
His 461	-	expression tag
His 462	-	expression tag
His 463	-	expression tag
His 464	-	expression tag
His 465	-	expression tag
His 466	-	expression tag
His 467	-	expression tag
His 468	-	expression tag
His 469	-	expression tag
Ser 470	-	expression tag
Ser 471	-	expression tag
Gly 472	-	expression tag
His 473	-	expression tag
Ile 474	-	expression tag
Glu 475	-	expression tag
Gly 476	-	expression tag
Arg 477	-	expression tag
His 478	-	expression tag
Gly 529	Glu 529	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	94950.5
Non-Polymers*	Number of molecules	3
	Total formula weight	1084.6
All*	Total formula weight	96035.1

*Water molecules are not included.