MolNFT v1 · #178887 · protein

Crystal structure of rho-associated protein kinase 1 (ROCK1) in complex with a phenylpyrazole amide inhibitor

7JOU: “Crystal structure of rho-associated protein kinase 1 (ROCK1) in complex with a phenylpyrazole amide inhibitor”. X-ray diffraction, 1 ligand (VFS), 4 pockets (best druggability 0.68). MolNFT v1 #178887 on GenesisL1: 3D structure…

PDB: 7JOU
Type: protein
Length: 388 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Rho-associated protein kinase 1
EC: 2.7.11.1
UniProt: Q13464
Ligands: VFS
Pockets: 4 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Rho-associated protein kinase 1 (EC 2.7.11.1)	protein	388	37% helix, 14% strand	Q13464

Ligands and binding sites

VFS · N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	307	0.68	0.83	38	VFS
2	122	0.59	0.86	29	empty
3	112	0.46	0.79	21	empty
4	67	0.29	0.73	13	empty

Compared structures

7JOU · Crystal structure of rho-associated protein kinase 1 (ROCK1) in complex with a… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q13464
Elsewhere: RCSB PDB 7JOU · PDBe 7JOU · UniProt Q13464

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