scPDB - 3rpr entry

Protein Data Bank Entry:

PDB ID : 3rpr

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2011-04-27

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:	17.641
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.828	546.750

% Hydrophobic	% Polar
53.09	46.91
According to VolSite

Ligand :

HET Code:	25Z
Formula:	C17H12F3N3OS
Molecular weight:	363.357 g/mol
DrugBank ID:	-
Buried Surface Area:	69.74 %
Polar Surface area:	96.24 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
92.3736	80.288	-47.9459

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
F1	CB	ILE- 10	3.47	0	Hydrophobic	false
S1	CG2	ILE- 10	4.01	0	Hydrophobic	false
C7	CG2	ILE- 10	4.4	0	Hydrophobic	false
C13	CG2	ILE- 10	4.09	0	Hydrophobic	false
F1	CB	VAL- 18	3.49	0	Hydrophobic	false
C3	CG1	VAL- 18	3.89	0	Hydrophobic	false
F2	CG2	VAL- 18	3.25	0	Hydrophobic	false
O1	NZ	LYS- 33	2.71	148.24	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 33	3.93	139.09	Pi/Cation	false
N3	O	GLU- 81	2.95	158.03	H-Bond (Ligand Donor)	false
C17	CZ	PHE- 82	3.44	0	Hydrophobic	false
N1	N	LEU- 83	3.2	173.21	H-Bond (Protein Donor)	false
N2	O	LEU- 83	2.76	128.25	H-Bond (Ligand Donor)	false
C14	CB	ASP- 86	4.4	0	Hydrophobic	false
C14	CD	LYS- 89	3.9	0	Hydrophobic	false
F3	CG	GLN- 131	3.85	0	Hydrophobic	false
C1	CG	GLN- 131	3.53	0	Hydrophobic	false
C6	CB	ASN- 132	3.85	0	Hydrophobic	false
S1	CD1	LEU- 134	3.66	0	Hydrophobic	false
C13	CD1	LEU- 134	3.95	0	Hydrophobic	false
C5	CB	ALA- 144	4.42	0	Hydrophobic	false