scPDB - 2uw7 entry

Protein Data Bank Entry:

PDB ID : 2uw7

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2007-03-19

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
A	97 %
I	3 %

Ligand binding site composition:

B-Factor:	30.549
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.130	685.125

% Hydrophobic	% Polar
52.22	47.78
According to VolSite

Ligand :

HET Code:	GVP
Formula:	C20H21ClN3
Molecular weight:	338.854 g/mol
DrugBank ID:	DB07859
Buried Surface Area:	72.98 %
Polar Surface area:	45.29 Å2

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

Mass center Coordinates

X	Y	Z
9.28142	9.99746	3.17721

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
C16	CB	LEU- 49	4.23	0	Hydrophobic	false
C19	CG2	VAL- 57	3.91	0	Hydrophobic	false
C17	CG1	VAL- 57	3.86	0	Hydrophobic	false
C7	CG2	VAL- 57	3.25	0	Hydrophobic	false
CL1	CD1	LEU- 74	4.43	0	Hydrophobic	false
N23	O	GLU- 121	2.94	147.01	H-Bond (Ligand Donor)	false
N22	N	ALA- 123	3.04	160.6	H-Bond (Protein Donor)	false
N11	OE2	GLU- 127	2.99	141.77	H-Bond (Ligand Donor)	false
N11	OE2	GLU- 127	2.99	0	Ionic (Ligand Cationic)	false
C9	CE	MET- 173	3.77	0	Hydrophobic	false
C15	CE	MET- 173	3.28	0	Hydrophobic	false
C18	CG2	THR- 183	3.36	0	Hydrophobic	false
C4	CB	ASP- 184	4.45	0	Hydrophobic	false