scPDB - 2xmy entry

Protein Data Bank Entry:

PDB ID : 2xmy

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2010-07-29

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:	50.252
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.546	580.500

% Hydrophobic	% Polar
43.02	56.98
According to VolSite

Ligand :

HET Code:	CDK
Formula:	C18H21N5O4S2
Molecular weight:	435.520 g/mol
DrugBank ID:	-
Buried Surface Area:	58.86 %
Polar Surface area:	147.19 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
24.233	27.7271	27.4997

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
C4	CB	ILE- 10	4.41	0	Hydrophobic	false
C2	CD1	ILE- 10	3.83	0	Hydrophobic	false
C17	CG1	VAL- 18	4.08	0	Hydrophobic	false
C13	CG2	VAL- 18	3.92	0	Hydrophobic	false
C17	CB	ALA- 31	4.1	0	Hydrophobic	false
C12	CB	ALA- 31	3.56	0	Hydrophobic	false
C13	CD	LYS- 33	3.92	0	Hydrophobic	false
C12	CG1	VAL- 64	4.19	0	Hydrophobic	false
C17	CE2	PHE- 80	3.62	0	Hydrophobic	false
C13	CE2	PHE- 80	4.49	0	Hydrophobic	false
C12	CB	PHE- 80	4.44	0	Hydrophobic	false
N3	N	LEU- 83	3.16	178.49	H-Bond (Protein Donor)	false
N1	O	LEU- 83	2.8	132.79	H-Bond (Ligand Donor)	false
C4	CB	ASP- 86	3.95	0	Hydrophobic	false
O1	N	ASP- 86	3.18	160.81	H-Bond (Protein Donor)	false
O	NZ	LYS- 89	3.38	169.36	H-Bond (Protein Donor)	false
C8	CD	LYS- 89	4.37	0	Hydrophobic	false
C6	CD	LYS- 89	3.77	0	Hydrophobic	false
S1	CD2	LEU- 134	4.28	0	Hydrophobic	false
C3	CD2	LEU- 134	3.42	0	Hydrophobic	false
C13	CB	ASP- 145	3.76	0	Hydrophobic	false