scPDB - 2uzu entry

Protein Data Bank Entry:

PDB ID : 2uzu

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2007-05-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	cAMP-dependent protein kinase catalytic subunit alpha
ID:	KAPCA_BOVIN
AC:	P00517
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	2.7.11.11

Chains:

Chain Name:	Percentage of Residues within binding site
E	95 %
I	5 %

Ligand binding site composition:

B-Factor:	23.708
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.130	891.000

% Hydrophobic	% Polar
48.11	51.89
According to VolSite

Ligand :

HET Code:	L20
Formula:	C24H24N5O
Molecular weight:	398.480 g/mol
DrugBank ID:	DB08073
Buried Surface Area:	62.35 %
Polar Surface area:	94.23 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
10.0093	10.829	0.991833

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
C1	CD1	LEU- 49	4.1	0	Hydrophobic	false
C31	CE1	PHE- 54	3.27	0	Hydrophobic	false
C25	CG2	VAL- 57	4.45	0	Hydrophobic	false
C12	CG2	VAL- 57	3.86	0	Hydrophobic	false
C10	CG1	VAL- 57	4.18	0	Hydrophobic	false
C36	CG2	VAL- 57	3.73	0	Hydrophobic	false
C6	CB	ALA- 70	3.38	0	Hydrophobic	false
N14	NZ	LYS- 72	3.47	135.99	H-Bond (Protein Donor)	false
C30	CG	LYS- 72	4.25	0	Hydrophobic	false
C31	CD	LYS- 72	4.4	0	Hydrophobic	false
DuAr	NZ	LYS- 72	3.52	19.75	Pi/Cation	false
C31	CD1	LEU- 74	3.26	0	Hydrophobic	false
C7	CG2	VAL- 104	4.08	0	Hydrophobic	false
C8	CE	MET- 120	3.83	0	Hydrophobic	false
N4	O	GLU- 121	2.66	160.86	H-Bond (Ligand Donor)	false
C1	CE1	TYR- 122	4.29	0	Hydrophobic	false
N3	N	VAL- 123	3.23	158.95	H-Bond (Protein Donor)	false
C1	CD1	LEU- 173	3.86	0	Hydrophobic	false
C11	CD1	LEU- 173	3.6	0	Hydrophobic	false
C12	CB	THR- 183	3.77	0	Hydrophobic	false
C8	CB	THR- 183	3.51	0	Hydrophobic	false
C7	CG2	THR- 183	3.72	0	Hydrophobic	false
C1	CZ	PHE- 327	3.3	0	Hydrophobic	false