scPDB - 2c69 entry

Protein Data Bank Entry:

PDB ID : 2c69

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2005-11-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cyclin-dependent kinase 2
ID:	CDK2_HUMAN
AC:	P24941
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.22

Chains:

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

Ligand binding site composition:

B-Factor:	53.125
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.396	556.875

% Hydrophobic	% Polar
42.42	57.58
According to VolSite

Ligand :

HET Code:	CT8
Formula:	C17H14BrN6
Molecular weight:	382.237 g/mol
DrugBank ID:	DB04669
Buried Surface Area:	69.06 %
Polar Surface area:	70.59 Å2

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

Mass center Coordinates

X	Y	Z
11.8097	-9.74017	10.3447

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
C2	CG2	ILE- 10	4.3	0	Hydrophobic	false
C15	CD1	ILE- 10	4.16	0	Hydrophobic	false
C18	CG2	ILE- 10	4.01	0	Hydrophobic	false
C2	CG2	VAL- 18	3.78	0	Hydrophobic	false
C3	CG1	VAL- 18	4.4	0	Hydrophobic	false
C1	CG2	VAL- 18	3.78	0	Hydrophobic	false
N1	NZ	LYS- 33	2.87	150.38	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 33	3.91	140.32	Pi/Cation	false
N3	N	LEU- 83	3.23	164.79	H-Bond (Protein Donor)	false
N4	O	LEU- 83	2.65	124.78	H-Bond (Ligand Donor)	false
C18	CD	LYS- 89	4.46	0	Hydrophobic	false
C6	CG	GLN- 131	3.76	0	Hydrophobic	false
C13	CD2	LEU- 134	3.8	0	Hydrophobic	false