scPDB - 2iw6 entry

Protein Data Bank Entry:

PDB ID : 2iw6

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2006-06-26

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:	37.462
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.930	496.125

% Hydrophobic	% Polar
49.66	50.34
According to VolSite

Ligand :

HET Code:	QQ2
Formula:	C24H28ClN6O2
Molecular weight:	467.971 g/mol
DrugBank ID:	-
Buried Surface Area:	59.88 %
Polar Surface area:	98.74 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
34.2475	85.2938	42.1376

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	CD1	ILE- 10	4.19	0	Hydrophobic	false
C27	CG2	ILE- 10	4	0	Hydrophobic	false
C25	CD1	ILE- 10	4.07	0	Hydrophobic	false
C22	CG2	ILE- 10	3.85	0	Hydrophobic	false
C33	CG2	ILE- 10	3.64	0	Hydrophobic	false
C16	CG1	VAL- 18	4.21	0	Hydrophobic	false
C33	CG2	VAL- 18	3.96	0	Hydrophobic	false
C9	CG2	VAL- 18	3.63	0	Hydrophobic	false
C4	CB	ALA- 31	4.29	0	Hydrophobic	false
C16	CD1	PHE- 80	4.06	0	Hydrophobic	false
N6	N	LEU- 83	3.3	178.33	H-Bond (Protein Donor)	false
N19	O	LEU- 83	2.8	137.78	H-Bond (Ligand Donor)	false
C22	CB	ASP- 86	4.23	0	Hydrophobic	false
C4	CD2	LEU- 134	4.03	0	Hydrophobic	false
C13	CD2	LEU- 134	4.5	0	Hydrophobic	false
CL1	CD1	LEU- 134	3.91	0	Hydrophobic	false
C21	CD2	LEU- 134	3.54	0	Hydrophobic	false
CL1	CB	ALA- 144	3.23	0	Hydrophobic	false
N18	N	ASP- 145	3.36	157.35	H-Bond (Protein Donor)	false
CL1	CB	ASP- 145	4.07	0	Hydrophobic	false