scPDB - 3qrt entry

Protein Data Bank Entry:

PDB ID : 3qrt

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2011-02-18

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:	20.586
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.021	523.125

% Hydrophobic	% Polar
52.90	47.10
According to VolSite

Ligand :

HET Code:	X14
Formula:	C20H28N4O3S
Molecular weight:	404.526 g/mol
DrugBank ID:	-
Buried Surface Area:	59.62 %
Polar Surface area:	126.32 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
91.8706	45.4647	-10.9726

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
C15	CG2	ILE- 10	4.26	0	Hydrophobic	false
C11	CG1	VAL- 18	4.31	0	Hydrophobic	false
C21	CG2	VAL- 18	3.5	0	Hydrophobic	false
C08	CB	ALA- 31	4.37	0	Hydrophobic	false
C11	CB	ALA- 31	4.41	0	Hydrophobic	false
C21	CD	LYS- 33	4.25	0	Hydrophobic	false
C08	CG1	VAL- 64	3.71	0	Hydrophobic	false
C08	CB	PHE- 80	3.6	0	Hydrophobic	false
C09	CD2	PHE- 80	3.81	0	Hydrophobic	false
N02	O	GLU- 81	2.88	152.06	H-Bond (Ligand Donor)	false
N01	N	LEU- 83	3.18	165.74	H-Bond (Protein Donor)	false
N03	O	LEU- 83	2.8	139.35	H-Bond (Ligand Donor)	false
C19	CB	ASP- 86	4.23	0	Hydrophobic	false
O27	N	ASP- 86	2.93	159.51	H-Bond (Protein Donor)	false
C24	CB	ASN- 132	3.87	0	Hydrophobic	false
C08	CD1	LEU- 134	3.66	0	Hydrophobic	false
C20	CD2	LEU- 134	4.34	0	Hydrophobic	false
C10	CD1	LEU- 134	4.45	0	Hydrophobic	false
C10	CB	ALA- 144	4.41	0	Hydrophobic	false
C08	CB	ALA- 144	4.11	0	Hydrophobic	false