scPDB - 2brn entry

Protein Data Bank Entry:

PDB ID : 2brn

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2005-05-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serine/threonine-protein kinase Chk1
ID:	CHK1_HUMAN
AC:	O14757
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:	58.271
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.903	459.000

% Hydrophobic	% Polar
52.21	47.79
According to VolSite

Ligand :

HET Code:	DF1
Formula:	C21H20N4O
Molecular weight:	344.410 g/mol
DrugBank ID:	DB07647
Buried Surface Area:	58.92 %
Polar Surface area:	73.83 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
3.65681	-4.6775	18.774

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
C6	CD2	LEU- 15	4.49	0	Hydrophobic	false
C15	CD2	LEU- 15	4.18	0	Hydrophobic	false
C23	CG	LEU- 15	4.24	0	Hydrophobic	false
C16	CD2	LEU- 15	3.4	0	Hydrophobic	false
C11	CG2	VAL- 23	4.28	0	Hydrophobic	false
C17	CB	VAL- 23	3.64	0	Hydrophobic	false
C6	CB	ALA- 36	4.31	0	Hydrophobic	false
C14	CG	LYS- 38	4.21	0	Hydrophobic	false
C12	CD1	LEU- 84	3.95	0	Hydrophobic	false
N1	N	CYS- 87	3.19	143.1	H-Bond (Protein Donor)	false
N9	O	CYS- 87	3.02	143.01	H-Bond (Ligand Donor)	false
C21	CD2	LEU- 137	4.26	0	Hydrophobic	false
C6	CD1	LEU- 137	3.61	0	Hydrophobic	false
C11	CD1	LEU- 137	4.21	0	Hydrophobic	false
C14	CB	ASP- 148	4.34	0	Hydrophobic	false