scPDB - 2ojf entry

Protein Data Bank Entry:

PDB ID : 2ojf

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2007-01-12

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	100 %

Ligand binding site composition:

B-Factor:	27.294
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.155	769.500

% Hydrophobic	% Polar
50.88	49.12
According to VolSite

Ligand :

HET Code:	4PY
Formula:	C22H21N6O
Molecular weight:	385.442 g/mol
DrugBank ID:	DB07124
Buried Surface Area:	62.71 %
Polar Surface area:	99.2 Å2

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

Mass center Coordinates

X	Y	Z
10.2832	10.6293	1.53007

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
C9	CG2	VAL- 57	3.96	0	Hydrophobic	false
C22	CG1	VAL- 57	4.03	0	Hydrophobic	false
C16	CG2	VAL- 57	3.75	0	Hydrophobic	false
C26	CB	ALA- 70	3.42	0	Hydrophobic	false
N19	NZ	LYS- 72	2.65	164.23	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 72	3.98	78.8	Pi/Cation	false
C9	CG	LYS- 72	4.36	0	Hydrophobic	false
C11	CD1	LEU- 74	3.77	0	Hydrophobic	false
N28	O	GLU- 121	2.7	158.37	H-Bond (Ligand Donor)	false
N29	N	VAL- 123	3.01	160.72	H-Bond (Protein Donor)	false
C24	CD1	LEU- 173	3.65	0	Hydrophobic	false
C18	CB	THR- 183	4.06	0	Hydrophobic	false
C26	CG2	THR- 183	4.1	0	Hydrophobic	false
C15	CB	ASP- 184	4.27	0	Hydrophobic	false