scPDB - 2c3k entry

Protein Data Bank Entry:

PDB ID : 2c3k

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2005-10-10

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:	68.507
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.293	452.250

% Hydrophobic	% Polar
57.46	42.54
According to VolSite

Ligand :

HET Code:	ABO
Formula:	C21H16N4O2
Molecular weight:	356.377 g/mol
DrugBank ID:	DB07336
Buried Surface Area:	66.26 %
Polar Surface area:	86.82 Å2

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

Mass center Coordinates

X	Y	Z
6.10574	-3.45796	17.9044

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
C24	CG	LEU- 15	4.41	0	Hydrophobic	false
C23	CD2	LEU- 15	3.84	0	Hydrophobic	false
C27	CG	LEU- 15	3.85	0	Hydrophobic	false
C7	CG2	VAL- 23	4.04	0	Hydrophobic	false
C6	CG1	VAL- 23	3.83	0	Hydrophobic	false
C4	CB	ALA- 36	3.86	0	Hydrophobic	false
C15	CG	LYS- 38	4.34	0	Hydrophobic	false
O16	OE2	GLU- 55	2.72	164.21	H-Bond (Ligand Donor)	false
O17	ND2	ASN- 59	3.43	142.24	H-Bond (Protein Donor)	false
O16	ND2	ASN- 59	3.16	149.35	H-Bond (Protein Donor)	false
C18	CB	VAL- 68	3.45	0	Hydrophobic	false
C11	CG1	VAL- 68	4.1	0	Hydrophobic	false
C9	CG1	VAL- 68	3.67	0	Hydrophobic	false
C18	CD2	LEU- 84	3.74	0	Hydrophobic	false
C12	CD2	LEU- 84	3.71	0	Hydrophobic	false
C9	CB	LEU- 84	4.15	0	Hydrophobic	false
C15	CD1	LEU- 84	3.82	0	Hydrophobic	false
C11	CD1	LEU- 84	3.61	0	Hydrophobic	false
N3	O	GLU- 85	2.59	168.12	H-Bond (Ligand Donor)	false
N1	N	CYS- 87	3.21	142.14	H-Bond (Protein Donor)	false
N20	O	CYS- 87	2.93	129.14	H-Bond (Ligand Donor)	false
C5	CD1	LEU- 137	3.37	0	Hydrophobic	false
C8	CB	SER- 147	3.93	0	Hydrophobic	false
C14	CB	ASP- 148	4.39	0	Hydrophobic	false
C18	CD1	PHE- 149	3.63	0	Hydrophobic	false
O16	N	PHE- 149	3.1	170.48	H-Bond (Protein Donor)	false