6E9W

Crystal structure of Rock1 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 (A, B)	Rho-associated protein kinase 1	polymer	443	51455.0	2	UniProt (Q13464) Pfam (PF00069)	Homo sapiens (Human)	Renal carcinoma antigen NY-REN-35,Rho-associated,coiled-coil-containing protein kinase 1,coiled-coil-containing protein kinase I,ROCK-I,p160 ROCK-1,p160ROCK
2	C, E (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	D (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4	F, G (A, B)	water	water		18.0	173	Chemie (HOH)

Sequence modifications

A, B: 6 - 415 (UniProt: Q13464)

PDB	External Database	Details
Met -27	-	expression tag
Ser -26	-	expression tag
Tyr -25	-	expression tag
Tyr -24	-	expression tag
His -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
Asp -17	-	expression tag
Tyr -16	-	expression tag
Asp -15	-	expression tag
Ile -14	-	expression tag
Pro -13	-	expression tag
Thr -12	-	expression tag
Thr -11	-	expression tag
Glu -10	-	expression tag
Asn -9	-	expression tag
Leu -8	-	expression tag
Tyr -7	-	expression tag
Phe -6	-	expression tag
Gln -5	-	expression tag
Gly -4	-	expression tag
Ala -3	-	expression tag
Met -2	-	expression tag
Asp -1	-	expression tag
Pro 0	-	expression tag
Leu 1	-	expression tag
Val 2	-	expression tag
Pro 3	-	expression tag
Arg 4	-	expression tag
Gly 5	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	102910.0
Non-Polymers*	Number of molecules	3
	Total formula weight	788.8
All*	Total formula weight	103698.8

*Water molecules are not included.