scPDB - 3r7i entry

Protein Data Bank Entry:

PDB ID : 3r7i

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2011-03-22

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:	28.533
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.932	671.625

% Hydrophobic	% Polar
46.23	53.77
According to VolSite

Ligand :

HET Code:	X9I
Formula:	C15H12N3O5
Molecular weight:	314.273 g/mol
DrugBank ID:	-
Buried Surface Area:	55.44 %
Polar Surface area:	141.07 Å2

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

Mass center Coordinates

X	Y	Z
91.9352	82.4432	-47.0008

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
C12	CB	ILE- 10	4.08	0	Hydrophobic	false
C13	CG2	ILE- 10	4.02	0	Hydrophobic	false
C14	CD1	ILE- 10	4.44	0	Hydrophobic	false
C2	CG2	VAL- 18	4.25	0	Hydrophobic	false
C6	CG1	VAL- 18	4.48	0	Hydrophobic	false
C2	CB	ALA- 31	3.77	0	Hydrophobic	false
N2	O	GLU- 81	2.94	171.17	H-Bond (Ligand Donor)	false
N3	O	LEU- 83	3.01	126.76	H-Bond (Ligand Donor)	false
O3	N	LEU- 83	2.84	172.54	H-Bond (Protein Donor)	false
C5	CD2	LEU- 134	4.36	0	Hydrophobic	false
C8	CD2	LEU- 134	3.98	0	Hydrophobic	false
C3	CD1	LEU- 134	3.63	0	Hydrophobic	false