7THN

Crystal structure of PigI trapped with PigG using a proline adenosine vinylsulfonamide inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (B)	L-proline--[L-prolyl-carrier protein] ligase	polymer	499	54823.8	1	UniProt (Q5W263) Pfam (PF00501) Pfam (PF13193)	Serratia sp. ATCC 39006	L-prolyl-AMP ligase
2	B (E)	Probable acyl carrier protein PigG	polymer	95	10689.0	1	UniProt (Q5W265)	Serratia sp. ATCC 39006	Peptidyl carrier protein,PCP
3	C (B)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
4	D, E, F, G, H... (B, E)	AZIDE ION	non-polymer		42.0	16	Chemie (AZI)
5	Q (B)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
6	U (E)	5'-deoxy-5'-({(2S)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2S)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosine	non-polymer		765.8	1	Chemie (I5M)
7	V, W (B, E)	water	water		18.0	620	Chemie (HOH)

Sequence modifications

B: 1 - 492 (UniProt: Q5W263)

PDB	External Database	Details
Leu 493	-	expression tag
Glu 494	-	expression tag
His 495	-	expression tag
His 496	-	expression tag
His 497	-	expression tag
His 498	-	expression tag
His 499	-	expression tag
His 500	-	expression tag

E: 1 - 87 (UniProt: Q5W265)

PDB	External Database	Details
Trp 88	-	expression tag
Glu 89	-	expression tag
His 90	-	expression tag
His 91	-	expression tag
His 92	-	expression tag
His 93	-	expression tag
His 94	-	expression tag
His 95	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	65512.9
Non-Polymers*	Number of molecules	19
	Total formula weight	1554.5
All*	Total formula weight	67067.4

*Water molecules are not included.