scPDB - 3v8s entry

Protein Data Bank Entry:

PDB ID : 3v8s

Resolution :2.290 Å

Experimental Method : X-ray

Deposition Date : 2011-12-23

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
D	100 %

Ligand binding site composition:

B-Factor:	34.805
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.103	455.625

% Hydrophobic	% Polar
43.70	56.30
According to VolSite

Ligand :

HET Code:	0HD
Formula:	C16H16N4O
Molecular weight:	280.324 g/mol
DrugBank ID:	-
Buried Surface Area:	61.9 %
Polar Surface area:	69.81 Å2

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

Mass center Coordinates

X	Y	Z
-17.0362	-42.5542	-20.1304

Binding mode :

What is Poseview ?

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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
C15	CD1	ILE- 82	4.5	0	Hydrophobic	false
C11	CG2	VAL- 90	3.8	0	Hydrophobic	false
C14	CG1	VAL- 90	4.11	0	Hydrophobic	false
C16	CB	ALA- 103	3.6	0	Hydrophobic	false
C09	CD	LYS- 105	3.21	0	Hydrophobic	false
C20	CG1	VAL- 137	4.26	0	Hydrophobic	false
C20	CE	MET- 153	3.69	0	Hydrophobic	false
N17	O	GLU- 154	2.99	164.53	H-Bond (Ligand Donor)	false
N18	N	MET- 156	2.84	147.61	H-Bond (Protein Donor)	false
C15	CD1	LEU- 205	3.42	0	Hydrophobic	false
C21	CB	ALA- 215	4.15	0	Hydrophobic	false
N12	OD1	ASP- 216	3.14	163.58	H-Bond (Ligand Donor)	false
N03	OD2	ASP- 216	3.16	122.12	H-Bond (Ligand Donor)	false