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Rock 1 bound to thiazole inhibitor

Analyse Rock 1 bound to thiazole inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4YVC
Type: protein
Length: 780 residues
Chains: 2
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: 4KH
Pockets: 11 · best druggability 0.67

Structure

x-ray diffraction · 2 distinct chains · 41% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Rho-associated protein kinase 1 (EC 2.7.11.1)	protein	388	40% helix, 14% strand	Q13464
B	Rho-associated protein kinase 1 (EC 2.7.11.1)	protein	392	42% helix, 14% strand	Q13464

Ligands and binding sites

4KH · 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide · ligand · 2 copies · chains A, B

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

Pockets

11 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	239	0.67	0.83	29	4KH
2	254	0.65	0.82	29	4KH
3	225	0.65	0.83	30	empty
4	309	0.59	0.78	33	empty
5	76	0.42	0.79	20	empty

Interfaces

1 interface between chains.

A–B · 2255 Å² buried · 33 hydrogen bonds · protein-protein

Compared structures

4YVC · ROCK 1 bound to thiazole inhibitor · 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 4YVC · PDBe 4YVC · UniProt Q13464

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