scPDB - 4fkq entry

Protein Data Bank Entry:

PDB ID : 4fkq

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2012-06-13

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:	28.243
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.862	860.625

% Hydrophobic	% Polar
47.84	52.16
According to VolSite

Ligand :

HET Code:	42K
Formula:	C14H11N7O3S
Molecular weight:	357.347 g/mol
DrugBank ID:	-
Buried Surface Area:	64.95 %
Polar Surface area:	163.59 Å2

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

Mass center Coordinates

X	Y	Z
15.2646	45.1892	11.3466

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
CAE	CG2	ILE- 10	3.44	0	Hydrophobic	false
CAU	CG2	VAL- 18	4.26	0	Hydrophobic	false
CAX	CG1	VAL- 18	4.1	0	Hydrophobic	false
CAJ	CB	ALA- 31	4.19	0	Hydrophobic	false
CAX	CB	ALA- 31	4.14	0	Hydrophobic	false
CAJ	CG1	VAL- 64	3.77	0	Hydrophobic	false
CAJ	CG	PHE- 80	3.45	0	Hydrophobic	false
N1	O	GLU- 81	2.95	172.09	H-Bond (Ligand Donor)	false
OAB	N	LEU- 83	2.9	168.34	H-Bond (Protein Donor)	false
OAD	N	ASP- 86	3.15	158.08	H-Bond (Protein Donor)	false
CAG	CB	ASP- 86	3.74	0	Hydrophobic	false
CAX	CD1	LEU- 134	3.61	0	Hydrophobic	false
CAE	CD2	LEU- 134	3.91	0	Hydrophobic	false
CAI	CB	ALA- 144	3.73	0	Hydrophobic	false
N2	OD1	ASP- 145	3.31	133.49	H-Bond (Ligand Donor)	false
N2	OD2	ASP- 145	2.91	154.29	H-Bond (Ligand Donor)	false