scPDB - 4fkr entry

Protein Data Bank Entry:

PDB ID : 4fkr

Resolution :1.900 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:	24.158
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.819	587.250

% Hydrophobic	% Polar
45.40	54.60
According to VolSite

Ligand :

HET Code:	45K
Formula:	C18H13N3O3S2
Molecular weight:	383.444 g/mol
DrugBank ID:	-
Buried Surface Area:	63.86 %
Polar Surface area:	124.77 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-11.1743	-9.50808	-10.8373

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
CAF	CG2	ILE- 10	4.45	0	Hydrophobic	false
CAJ	CB	ILE- 10	4.47	0	Hydrophobic	false
CAQ	CD1	ILE- 10	4.02	0	Hydrophobic	false
SAP	CG2	VAL- 18	4.27	0	Hydrophobic	false
CAX	CG1	VAL- 18	4.13	0	Hydrophobic	false
CAH	CB	ALA- 31	4.2	0	Hydrophobic	false
CAY	CB	ALA- 31	4.22	0	Hydrophobic	false
N1	NZ	LYS- 33	3.23	130.93	H-Bond (Protein Donor)	false
CAH	CG1	VAL- 64	4.2	0	Hydrophobic	false
CAH	CB	PHE- 80	3.74	0	Hydrophobic	false
N3	O	GLU- 81	3.07	161.5	H-Bond (Ligand Donor)	false
N2	O	LEU- 83	3.33	136.12	H-Bond (Ligand Donor)	false
OAA	N	LEU- 83	2.94	169.94	H-Bond (Protein Donor)	false
OAB	N	ASP- 86	2.97	158.74	H-Bond (Protein Donor)	false
CAL	CB	ASP- 86	4.33	0	Hydrophobic	false
CAK	CD	LYS- 89	4.46	0	Hydrophobic	false
CAH	CD1	LEU- 134	4.42	0	Hydrophobic	false
CAY	CD1	LEU- 134	3.58	0	Hydrophobic	false
CAG	CB	ALA- 144	3.88	0	Hydrophobic	false