6ED6

Crystal structure of Rock2 with a pyridinylbenzamide based 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	Rho-associated protein kinase 2	polymer	415	48059.5	2	UniProt (O75116) Pfam (PF00069) In PDB	Homo sapiens (Human)	Rho kinase 2,Rho-associated,coiled-coil-containing protein kinase 2,coiled-coil-containing protein kinase II,ROCK-II,p164 ROCK-2
2	A, B	N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide	non-polymer		346.4	2	Chemie (J0P)
3		water	water		18.0	110	Chemie (HOH)

Sequence modifications

A, B: 27 - 417 (UniProt: O75116)

PDB	External Database	Details
Met 3	-	expression tag
Ser 4	-	expression tag
Tyr 5	-	expression tag
Tyr 6	-	expression tag
His 7	-	expression tag
His 8	-	expression tag
His 9	-	expression tag
His 10	-	expression tag
His 11	-	expression tag
His 12	-	expression tag
Asp 13	-	expression tag
Tyr 14	-	expression tag
Asp 15	-	expression tag
Ile 16	-	expression tag
Pro 17	-	expression tag
Thr 18	-	expression tag
Thr 19	-	expression tag
Glu 20	-	expression tag
Asn 21	-	expression tag
Leu 22	-	expression tag
Tyr 23	-	expression tag
Phe 24	-	expression tag
Gln 25	-	expression tag
Gly 26	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	96118.9
Non-Polymers*	Number of molecules	2
	Total formula weight	692.8
All*	Total formula weight	96811.7

*Water molecules are not included.