scPDB - 1h1r entry

Protein Data Bank Entry:

PDB ID : 1h1r

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2002-07-21

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
C	100 %

Ligand binding site composition:

B-Factor:	47.716
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.093	573.750

% Hydrophobic	% Polar
55.29	44.71
According to VolSite

Ligand :

HET Code:	6CP
Formula:	C18H20ClN5O
Molecular weight:	357.837 g/mol
DrugBank ID:	DB07203
Buried Surface Area:	64.52 %
Polar Surface area:	75.72 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-3.00332	-17.5964	105.153

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
CL1	CG2	ILE- 10	4.13	0	Hydrophobic	false
C10	CG2	ILE- 10	3.37	0	Hydrophobic	false
C21	CG2	ILE- 10	3.63	0	Hydrophobic	false
C17	CD1	ILE- 10	3.91	0	Hydrophobic	false
C10	CG1	VAL- 18	4.38	0	Hydrophobic	false
C11	CG2	VAL- 18	4.4	0	Hydrophobic	false
N9	O	GLU- 81	2.81	157.67	H-Bond (Ligand Donor)	false
N3	N	LEU- 83	2.93	166.9	H-Bond (Protein Donor)	false
C20	CB	GLN- 85	4.25	0	Hydrophobic	false
CL1	CB	ASP- 86	3.74	0	Hydrophobic	false
C20	CD	LYS- 89	4.37	0	Hydrophobic	false
C22	CD2	LEU- 134	4.13	0	Hydrophobic	false
C15	CB	ASP- 145	4.35	0	Hydrophobic	false