scPDB - 3r73 entry

Protein Data Bank Entry:

PDB ID : 3r73

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2011-03-22

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:	27.606
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.436	621.000

% Hydrophobic	% Polar
40.22	59.78
According to VolSite

Ligand :

HET Code:	X87
Formula:	C16H21N6O3
Molecular weight:	345.376 g/mol
DrugBank ID:	-
Buried Surface Area:	48.61 %
Polar Surface area:	153.49 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
65.2999	45.2035	-10.438

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
C08	CD1	ILE- 10	4.42	0	Hydrophobic	false
C10	CG2	ILE- 10	3.56	0	Hydrophobic	false
C19	CG2	ILE- 10	4.24	0	Hydrophobic	false
C07	CG1	VAL- 18	4.39	0	Hydrophobic	false
C07	CB	ALA- 31	4.09	0	Hydrophobic	false
O25	NZ	LYS- 33	3.7	0	Ionic (Protein Cationic)	false
N02	O	GLU- 81	3.07	172.45	H-Bond (Ligand Donor)	false
N01	O	LEU- 83	2.89	129.48	H-Bond (Ligand Donor)	false
O23	N	LEU- 83	3	174.21	H-Bond (Protein Donor)	false
C14	CD2	LEU- 134	3.9	0	Hydrophobic	false
C08	CD1	LEU- 134	3.59	0	Hydrophobic	false
C09	CD2	LEU- 134	3.83	0	Hydrophobic	false