scPDB - 2zv2 entry

Protein Data Bank Entry:

PDB ID : 2zv2

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2008-10-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Calcium/calmodulin-dependent protein kinase kinase 2
ID:	KKCC2_HUMAN
AC:	Q96RR4
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.17

Chains:

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

Ligand binding site composition:

B-Factor:	44.731
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.551	469.125

% Hydrophobic	% Polar
64.75	35.25
According to VolSite

Ligand :

HET Code:	609
Formula:	C19H9N2O3
Molecular weight:	313.286 g/mol
DrugBank ID:	-
Buried Surface Area:	67.73 %
Polar Surface area:	75.02 Å2

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

Mass center Coordinates

X	Y	Z
1.45733	-7.22796	-25.9755

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
OAC	O	HOH- 28	2.83	149.73	H-Bond (Protein Donor)	false
CAU	CD1	ILE- 172	3.53	0	Hydrophobic	false
CAH	CB	ILE- 172	3.91	0	Hydrophobic	false
CAW	CG1	VAL- 180	4.48	0	Hydrophobic	false
CAG	CG2	VAL- 180	3.71	0	Hydrophobic	false
CAJ	CB	ALA- 193	3.66	0	Hydrophobic	false
OAA	NZ	LYS- 195	3.37	144.03	H-Bond (Protein Donor)	false
OAA	NZ	LYS- 195	3.37	0	Ionic (Protein Cationic)	false
CAF	CG1	VAL- 250	3.81	0	Hydrophobic	false
CAF	CB	PHE- 268	3.28	0	Hydrophobic	false
CAK	CD1	LEU- 270	3.95	0	Hydrophobic	false
CAJ	CG2	VAL- 271	4.06	0	Hydrophobic	false
OAB	N	VAL- 271	2.93	172.7	H-Bond (Protein Donor)	false
CAU	CD1	LEU- 320	4.37	0	Hydrophobic	false
CAW	CD1	LEU- 320	3.32	0	Hydrophobic	false
CAR	CB	ALA- 330	4.08	0	Hydrophobic	false
OAC	N	ASP- 331	2.87	150.78	H-Bond (Protein Donor)	false