scPDB - 4bco entry

Protein Data Bank Entry:

PDB ID : 4bco

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2012-10-02

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:	34.765
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.944	516.375

% Hydrophobic	% Polar
51.63	48.37
According to VolSite

Ligand :

HET Code:	T6Q
Formula:	C23H26N8OS
Molecular weight:	462.571 g/mol
DrugBank ID:	-
Buried Surface Area:	63.22 %
Polar Surface area:	138.31 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-6.16294	23.2869	-24.661

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
C18	CG2	ILE- 10	4.27	0	Hydrophobic	false
C12	CG2	ILE- 10	3.93	0	Hydrophobic	false
C06	CG2	VAL- 18	4.02	0	Hydrophobic	false
C23	CD	LYS- 20	3.66	0	Hydrophobic	false
C30	CB	ALA- 31	3.88	0	Hydrophobic	false
C06	CD	LYS- 33	4.35	0	Hydrophobic	false
C06	CD2	PHE- 80	3.61	0	Hydrophobic	false
C23	CZ	PHE- 82	3.73	0	Hydrophobic	false
N28	N	LEU- 83	3.03	172.06	H-Bond (Protein Donor)	false
C14	CB	ASP- 86	4.09	0	Hydrophobic	false
C30	CD1	LEU- 134	3.23	0	Hydrophobic	false
S33	CD1	LEU- 134	4.12	0	Hydrophobic	false
C13	CD2	LEU- 134	3.96	0	Hydrophobic	false
C01	CB	ASP- 145	4.3	0	Hydrophobic	false
N02	OD2	ASP- 145	2.84	129.26	H-Bond (Ligand Donor)	false