scPDB - 2bts entry

Protein Data Bank Entry:

PDB ID : 2bts

Resolution :1.990 Å

Experimental Method : X-ray

Deposition Date : 2005-06-06

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:	31.194
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.156	1076.625

% Hydrophobic	% Polar
47.02	52.98
According to VolSite

Ligand :

HET Code:	U32
Formula:	C12H15N3O2S2
Molecular weight:	297.396 g/mol
DrugBank ID:	DB08673
Buried Surface Area:	60.8 %
Polar Surface area:	121.69 Å2

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

Mass center Coordinates

X	Y	Z
2.71563	7.67916	29.0528

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
S7	CD1	ILE- 10	4.48	0	Hydrophobic	false
C18	CD1	ILE- 10	4.01	0	Hydrophobic	false
C13	CG2	ILE- 10	3.55	0	Hydrophobic	false
C5	CG1	VAL- 18	3.89	0	Hydrophobic	false
S7	CG1	VAL- 18	4.27	0	Hydrophobic	false
S7	CB	ALA- 31	4.42	0	Hydrophobic	false
C5	CB	ALA- 31	4.08	0	Hydrophobic	false
C6	CG1	VAL- 64	4.24	0	Hydrophobic	false
C6	CG	PHE- 80	4.36	0	Hydrophobic	false
C5	CD1	PHE- 80	3.83	0	Hydrophobic	false
N9	N	LEU- 83	3.38	168.57	H-Bond (Protein Donor)	false
N90	O	LEU- 83	2.96	132.08	H-Bond (Ligand Donor)	false
O2	N	ASP- 86	3.11	174.11	H-Bond (Protein Donor)	false
N11	OD2	ASP- 86	2.98	159.53	H-Bond (Ligand Donor)	false
C13	CB	ASP- 86	4.2	0	Hydrophobic	false
O1	NZ	LYS- 89	3.39	138.65	H-Bond (Protein Donor)	false
S7	CD1	LEU- 134	3.85	0	Hydrophobic	false
C19	CD2	LEU- 134	4.33	0	Hydrophobic	false
C6	CD1	LEU- 134	3.89	0	Hydrophobic	false
C6	CB	ALA- 144	3.79	0	Hydrophobic	false
C6	CB	ASP- 145	4.35	0	Hydrophobic	false