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Crystal structure of rock 1 bound to hydroxyfasudil

Analyse Crystal structure of rock 1 bound to hydroxyfasudil in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2ETK
Type: protein
Length: 798 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Rho-associated protein kinase 1
EC: 2.7.1.37
UniProt: Q13464
Ligands: HFS
Pockets: 14 · best druggability 0.72

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Rho-associated protein kinase 1 (EC 2.7.1.37)	protein	400	38% helix, 14% strand	Q13464
B	Rho-associated protein kinase 1 (EC 2.7.1.37)	protein	398	38% helix, 14% strand	Q13464

Ligands and binding sites

HFS · 1-(1-hydroxy-5-isoquinolinesulfonyl)homopiperazine · ligand · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	533	0.72	0.81	56	HFS
2	425	0.68	0.80	45	HFS
3	238	0.66	0.83	33	empty
4	61	0.50	0.86	18	empty
5	148	0.47	0.77	28	empty

Interfaces

1 interface between chains.

A–B · 2310 Å² buried · 35 hydrogen bonds · protein-protein

Compared structures

2ETK · Crystal Structure of ROCK 1 bound to hydroxyfasudil · the same entry in another collection · chain A against A, TM-score 1.00
Q13464 · AlphaFold monomer V2.0 prediction for rho-associated protein kinase 1 (Q13464) · a predicted model of the same protein · chain B against A, TM-score 0.98

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 2ETK · PDBe 2ETK · UniProt Q13464

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