scPDB - 3qqh entry

Protein Data Bank Entry:

PDB ID : 3qqh

Resolution :1.870 Å

Experimental Method : X-ray

Deposition Date : 2011-02-15

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:	21.243
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.495	570.375

% Hydrophobic	% Polar
46.15	53.85
According to VolSite

Ligand :

HET Code:	X0A
Formula:	C15H12ClN5O
Molecular weight:	313.742 g/mol
DrugBank ID:	-
Buried Surface Area:	75.6 %
Polar Surface area:	96.95 Å2

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

Mass center Coordinates

X	Y	Z
64.505	79.0914	-47.1367

Binding mode :

What is Poseview ?

2D View
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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
C10	CD1	ILE- 10	4.45	0	Hydrophobic	false
C16	CG1	ILE- 10	4.28	0	Hydrophobic	false
C16	CB	VAL- 18	3.83	0	Hydrophobic	false
C17	CG2	VAL- 18	3.68	0	Hydrophobic	false
CL22	CG2	VAL- 18	4.04	0	Hydrophobic	false
C11	CG1	VAL- 18	3.82	0	Hydrophobic	false
C08	CB	ALA- 31	3.31	0	Hydrophobic	false
C08	CG1	VAL- 64	3.82	0	Hydrophobic	false
CL22	CE2	PHE- 80	3.99	0	Hydrophobic	false
C07	CB	PHE- 80	3.55	0	Hydrophobic	false
N04	O	LEU- 83	2.59	164.4	H-Bond (Ligand Donor)	false
O21	O	LEU- 83	3.03	131.86	H-Bond (Ligand Donor)	false
O21	N	LEU- 83	2.75	175.62	H-Bond (Protein Donor)	false
N04	O	HIS- 84	3.01	123.15	H-Bond (Ligand Donor)	false
C20	CB	ASP- 86	4.43	0	Hydrophobic	false
C19	CB	GLN- 131	3.37	0	Hydrophobic	false
C09	CD1	LEU- 134	3.32	0	Hydrophobic	false
C06	CB	ALA- 144	3.88	0	Hydrophobic	false