scPDB - 2brb entry

Protein Data Bank Entry:

PDB ID : 2brb

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2005-05-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	4.860	4.860	4.860	0.000	4.860	1

List of CHEMBLId :

CHEMBL189434

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:	45.463
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.141	489.375

% Hydrophobic	% Polar
54.48	45.52
According to VolSite

Ligand :

HET Code:	PFQ
Formula:	C20H17N3O2
Molecular weight:	331.368 g/mol
DrugBank ID:	DB08393
Buried Surface Area:	56.61 %
Polar Surface area:	71.18 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
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
17.1473	-2.42288	10.1879

Binding mode :

What is Poseview ?

2D View
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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
C11	CG	LEU- 15	3.66	0	Hydrophobic	false
C19	CB	LEU- 15	3.51	0	Hydrophobic	false
C5	CG1	VAL- 23	4.47	0	Hydrophobic	false
C8	CG2	VAL- 23	3.8	0	Hydrophobic	false
C19	CB	VAL- 23	3.64	0	Hydrophobic	false
C23	CD1	LEU- 84	4.45	0	Hydrophobic	false
N1	N	CYS- 87	3.25	149.88	H-Bond (Protein Donor)	false
C17	CG	GLU- 91	4.33	0	Hydrophobic	false
C5	CD1	LEU- 137	3.63	0	Hydrophobic	false
C17	CD2	LEU- 137	4.14	0	Hydrophobic	false
C23	CB	SER- 147	4.19	0	Hydrophobic	false