scPDB - 2c6i entry

Protein Data Bank Entry:

PDB ID : 2c6i

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2005-11-10

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:	38.269
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.274	648.000

% Hydrophobic	% Polar
38.02	61.98
According to VolSite

Ligand :

HET Code:	DT1
Formula:	C18H22N6O3S
Molecular weight:	402.471 g/mol
DrugBank ID:	DB07685
Buried Surface Area:	66.27 %
Polar Surface area:	132.88 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
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
1.92243	28.2723	9.00211

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
C13	CD1	ILE- 10	4.23	0	Hydrophobic	false
C2	CG2	VAL- 18	4.03	0	Hydrophobic	false
N1	NZ	LYS- 33	3.09	136.94	H-Bond (Protein Donor)	false
N5	O	LEU- 83	2.85	124.12	H-Bond (Ligand Donor)	false
N3	N	LEU- 83	3.11	171.14	H-Bond (Protein Donor)	false
O3	N	ASP- 86	3	158.65	H-Bond (Protein Donor)	false
C17	CB	ASP- 86	3.8	0	Hydrophobic	false
O2	NZ	LYS- 89	3.2	151.55	H-Bond (Protein Donor)	false
C5	CB	GLN- 131	3.73	0	Hydrophobic	false
C6	CB	ASN- 132	3.55	0	Hydrophobic	false
C18	CD2	LEU- 134	3.78	0	Hydrophobic	false
O2	O	HOH- 2066	3.32	179.96	H-Bond (Protein Donor)	false