5L7P

In silico-powered specific incorporation of photocaged Dopa at multiple protein sites

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Tyrosine--tRNA ligase	polymer	318	36366.3	2	UniProt (Q57834) Pfam (PF00579) In PDB	Methanocaldococcus jannaschii (strain ATCC 43067 / DSM 2661 / JAL-1 / JCM 10045 / NBRC 100440)	Tyrosyl-tRNA synthetase,TyrRS
2	A	PENTAETHYLENE GLYCOL	non-polymer		238.3	1	Chemie (1PE)
3	A	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
4	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
5	B	(2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid	non-polymer		332.3	1	Chemie (BUU)
6		water	water		18.0	341	Chemie (HOH)

Sequence modifications

A, B: 1 - 306 (UniProt: Q57834)

PDB	External Database	Details
Met -11	-	initiating methionine
Arg -10	-	expression tag
Gly -9	-	expression tag
Ser -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
Ala 32	Tyr 32	engineered mutation
Ile 65	Leu 65	engineered mutation
Ala 70	His 70	engineered mutation
Ala 109	Gln 109	engineered mutation
Ala 158	Asp 158	engineered mutation
Ala 159	Ile 159	engineered mutation
Met 162	Leu 162	engineered mutation
Asn 167	Ala 167	engineered mutation
Gln 180	Ala 180	engineered mutation
Arg 286	Asp 286	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	72732.5
Non-Polymers*	Number of molecules	4
	Total formula weight	646.1
All*	Total formula weight	73378.6

*Water molecules are not included.