scPDB - 1oiu entry

Protein Data Bank Entry:

PDB ID : 1oiu

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2003-06-26

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
C	100 %

Ligand binding site composition:

B-Factor:	26.602
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.110	502.875

% Hydrophobic	% Polar
55.03	44.97
According to VolSite

Ligand :

HET Code:	N76
Formula:	C18H22N6O3S
Molecular weight:	402.471 g/mol
DrugBank ID:	DB08248
Buried Surface Area:	60.62 %
Polar Surface area:	144.26 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
33.268	85.5108	43.5584

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
C10	CG2	ILE- 10	3.66	0	Hydrophobic	false
C12	CG2	ILE- 10	4.25	0	Hydrophobic	false
C17	CG2	ILE- 10	3.68	0	Hydrophobic	false
C10	CG1	VAL- 18	3.88	0	Hydrophobic	false
C11	CG2	VAL- 18	4.19	0	Hydrophobic	false
N9	O	GLU- 81	2.7	156.83	H-Bond (Ligand Donor)	false
N2	O	LEU- 83	2.72	136.62	H-Bond (Ligand Donor)	false
N3	N	LEU- 83	3.32	172	H-Bond (Protein Donor)	false
N26	O	HIS- 84	2.82	168.03	H-Bond (Ligand Donor)	false
C18	CB	ASP- 86	4.16	0	Hydrophobic	false
C17	CD2	LEU- 134	4.17	0	Hydrophobic	false
C15	CB	ASP- 145	4.33	0	Hydrophobic	false
O24	O	HOH- 2128	2.73	162.3	H-Bond (Protein Donor)	false