9DRS

Crystal structure of M. tuberculosis PheRS-tRNA complex bound to inhibitor D-116

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, D (A, D)	Phenylalanine--tRNA ligase alpha subunit	polymer	341	37415.3	2	UniProt (P9WFU3) Pfam (PF02912) Pfam (PF01409)	Mycobacterium tuberculosis H37Rv	Phenylalanyl-tRNA synthetase alpha subunit,PheRS
2	B, E (B, E)	Phenylalanine--tRNA ligase beta subunit	polymer	835	88867.2	2	UniProt (P9WFU1) Pfam (PF01588) Pfam (PF03483) Pfam (PF03484) Pfam (PF17759) Pfam (PF03147)	Mycobacterium tuberculosis H37Rv	Phenylalanyl-tRNA synthetase beta subunit,PheRS
3	C, F (C, F)	tRNA(Phe)	polymer	77	24842.8	2	GenBank (1251771558)	Mycobacterium tuberculosis H37Rv
4	G, GA (A, D)	1H-benzimidazol-2-amine	non-polymer		133.2	2	Chemie (AX7)
5	CA, DA, EA, FA, H... (C, A, D, F)	MAGNESIUM ION	non-polymer		24.3	7	Chemie (MG)
6	BA, I, IA, J, K... (C, A, D, B, E)	ACETATE ION	non-polymer		59.0	16	Chemie (ACT)
7	AA, KA, L, PA, QA... (C, E, B)	1,2-ETHANEDIOL	non-polymer		62.1	8	Chemie (EDO)
8	LA, O, P, Z (E, B)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	4	Chemie (PEG)
9	Y (B)	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	1	Chemie (EPE)
10	JA (D)	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
11	TA, UA, VA, WA, XA... (A, B, C, D, E...)	water	water		18.0	722	Chemie (HOH)

Sequence modifications

B, E: 1 - 831 (UniProt: P9WFU1)

PDB	External Database	Details
Gln -3	-	expression tag
Ser -2	-	expression tag
Asn -1	-	expression tag
Ala 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	302250.6
Non-Polymers*	Number of molecules	39
	Total formula weight	2618.6
All*	Total formula weight	304869.2

*Water molecules are not included.