8RS7

Crystal structure of Zika Virus NS2B-NS3 protease in complex with an allosteric inhibitor

This is a non-PDB format compatible entry.

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)	Genome polyprotein	polymer	230	24233.1	2	UniProt (A0A140DLX4)	Zika virus
2	C, D (A, B)	1-[3-[[5-[4-[2-(dimethylamino)ethoxy]-6-methyl-pyrimidin-5-yl]pyridin-2-yl]methyl]-1,2,3-oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea	non-polymer		543.5	2	Chemie (A1H3F) PubChem (170400477)
3	E, F (A, B)	water	water		18.0	15	Chemie (HOH)

Sequence modifications

A, B: 49 - 1170 (UniProt: A0A140DLX4)

PDB	External Database	Details
Gly 45	-	expression tag
Ser 46	-	expression tag
His 47	-	expression tag
Met 48	-	expression tag
-	Arg 1467	deletion
-	Glu 1468	deletion
-	Ile 1469	deletion
-	Ile 1470	deletion
-	Leu 1471	deletion
-	Lys 1472	deletion
-	Val 1473	deletion
-	Val 1474	deletion
-	Leu 1475	deletion
-	Met 1476	deletion
-	Thr 1477	deletion
-	Ile 1478	deletion
-	Cys 1479	deletion
-	Gly 1480	deletion
-	Met 1481	deletion
-	Asn 1482	deletion
-	Pro 1483	deletion
-	Ile 1484	deletion
-	Ala 1485	deletion
-	Ile 1486	deletion
-	Pro 1487	deletion
-	Phe 1488	deletion
Gly 992	Ala 1490	linker
Gly 994	Ala 1492	linker
Gly 995	Trp 1493	linker
-	Tyr 1494	deletion
-	Val 1495	deletion
-	Tyr 1496	deletion
-	Val 1497	deletion
Ser 996	Lys 1498	linker
Gly 997	Thr 1499	linker
Gly 999	Lys 1501	linker
Gly 1000	Arg 1502	linker
Gly 1029	Arg 1531	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	48466.2
Non-Polymers*	Number of molecules	2
	Total formula weight	1087.0
All*	Total formula weight	49553.3

*Water molecules are not included.