scPDB - 2gu8 entry

Protein Data Bank Entry:

PDB ID : 2gu8

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2006-04-28

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_HUMAN
AC:	P17612
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.11

Chains:

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

Ligand binding site composition:

B-Factor:	43.817
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.164	739.125

% Hydrophobic	% Polar
53.42	46.58
According to VolSite

Ligand :

HET Code:	796
Formula:	C19H20Cl2N5OS
Molecular weight:	437.366 g/mol
DrugBank ID:	DB07235
Buried Surface Area:	73.22 %
Polar Surface area:	122.79 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-9.29104	-10.5857	2.21689

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
C2	CD1	LEU- 49	3.68	0	Hydrophobic	false
CL4	CD2	PHE- 54	4.13	0	Hydrophobic	false
S1	CG2	VAL- 57	4.07	0	Hydrophobic	false
CL2	CG2	VAL- 57	3.93	0	Hydrophobic	false
C34	CG2	VAL- 57	3.98	0	Hydrophobic	false
C2	CB	ALA- 70	4.48	0	Hydrophobic	false
C10	CB	ALA- 70	4.07	0	Hydrophobic	false
CL4	CG	LYS- 72	3.84	0	Hydrophobic	false
CL4	CG	LEU- 74	4.11	0	Hydrophobic	false
C35	CD2	LEU- 74	3.97	0	Hydrophobic	false
C10	CG1	VAL- 104	3.66	0	Hydrophobic	false
C10	CB	MET- 120	3.84	0	Hydrophobic	false
N9	O	GLU- 121	2.83	151.77	H-Bond (Ligand Donor)	false
C10	CG2	VAL- 123	4.4	0	Hydrophobic	false
N6	N	VAL- 123	2.94	158.15	H-Bond (Protein Donor)	false
S1	CD1	LEU- 173	4.11	0	Hydrophobic	false
C2	CD2	LEU- 173	4.09	0	Hydrophobic	false
C10	CD1	LEU- 173	3.63	0	Hydrophobic	false
S1	CG2	THR- 183	3.92	0	Hydrophobic	false
N43	OD2	ASP- 184	2.69	173.55	H-Bond (Ligand Donor)	false
N43	OD2	ASP- 184	2.69	0	Ionic (Ligand Cationic)	false
C2	CZ	PHE- 327	3.28	0	Hydrophobic	false