scPDB - 1xo2 entry

Protein Data Bank Entry:

PDB ID : 1xo2

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2004-10-05

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 6
ID:	CDK6_HUMAN
AC:	Q00534
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.22

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	62.377
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.852	340.875

% Hydrophobic	% Polar
60.40	39.60
According to VolSite

Ligand :

HET Code:	FSE
Formula:	C15H9O6
Molecular weight:	285.228 g/mol
DrugBank ID:	DB07795
Buried Surface Area:	73.59 %
Polar Surface area:	110.05 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
1.27114	37.2281	139.091

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
C8	CG1	ILE- 19	4.36	0	Hydrophobic	false
C6	CB	ILE- 19	3.96	0	Hydrophobic	false
C10	CD1	ILE- 19	3.49	0	Hydrophobic	false
C2'	CG1	VAL- 27	4.32	0	Hydrophobic	false
O3'	NZ	LYS- 43	3.21	142.66	H-Bond (Protein Donor)	false
O4'	NZ	LYS- 43	3.02	133.23	H-Bond (Protein Donor)	false
C4'	CD	LYS- 43	3.71	0	Hydrophobic	false
C5'	CE2	PHE- 98	3.39	0	Hydrophobic	false
C6'	CB	PHE- 98	4.21	0	Hydrophobic	false
O3	O	GLU- 99	2.91	138.77	H-Bond (Ligand Donor)	false
O4	N	VAL- 101	3.15	165.07	H-Bond (Protein Donor)	false
C7	CB	ASP- 104	3.6	0	Hydrophobic	false
O7	NE2	GLN- 149	2.77	152.68	H-Bond (Protein Donor)	false
C8	CD2	LEU- 152	4.41	0	Hydrophobic	false
C10	CD2	LEU- 152	3.47	0	Hydrophobic	false
C6'	CB	ALA- 162	4.06	0	Hydrophobic	false
C3'	CB	ASP- 163	3.76	0	Hydrophobic	false