scPDB - 2etk entry

Protein Data Bank Entry:

PDB ID : 2etk

Resolution :2.960 Å

Experimental Method : X-ray

Deposition Date : 2005-10-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Rho-associated protein kinase 1
ID:	ROCK1_HUMAN
AC:	Q13464
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	64.291
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.466	526.500

% Hydrophobic	% Polar
42.31	57.69
According to VolSite

Ligand :

HET Code:	HFS
Formula:	C14H18N3O3S
Molecular weight:	308.376 g/mol
DrugBank ID:	DB04707
Buried Surface Area:	64.78 %
Polar Surface area:	95.49 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
51.4519	101.691	29.062

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C8	CD1	ILE- 82	3.69	0	Hydrophobic	false
C5	CG2	VAL- 90	4.26	0	Hydrophobic	false
C14	CG2	VAL- 90	3.7	0	Hydrophobic	false
C8	CG1	VAL- 90	4.26	0	Hydrophobic	false
C9	CB	ALA- 103	4.34	0	Hydrophobic	false
C4	CE	MET- 153	4.44	0	Hydrophobic	false
N1	O	GLU- 154	2.91	164.24	H-Bond (Ligand Donor)	false
O1	N	MET- 156	2.78	164.87	H-Bond (Protein Donor)	false
C4	CG	LEU- 205	4.4	0	Hydrophobic	false
C8	CD1	LEU- 205	3.97	0	Hydrophobic	false
C11	CB	ASP- 216	3.69	0	Hydrophobic	false
N3	OD1	ASP- 216	3.18	136.5	H-Bond (Ligand Donor)	false
N3	OD1	ASP- 216	3.18	0	Ionic (Ligand Cationic)	false