scPDB - 1rej entry

Protein Data Bank Entry:

PDB ID : 1rej

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2003-11-06

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_MOUSE
AC:	P05132
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.7.11.11

Chains:

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

Ligand binding site composition:

B-Factor:	25.897
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.381	529.875

% Hydrophobic	% Polar
44.59	55.41
According to VolSite

Ligand :

HET Code:	B1L
Formula:	C20H23N2O5
Molecular weight:	371.407 g/mol
DrugBank ID:	DB02611
Buried Surface Area:	73.46 %
Polar Surface area:	112.47 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
9.681	40.548	17.2085

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
C6	CD2	LEU- 49	4.38	0	Hydrophobic	false
O19	N	PHE- 54	3.03	161.45	H-Bond (Protein Donor)	false
C9	CG2	VAL- 57	4.23	0	Hydrophobic	false
C16	CG2	VAL- 57	4.06	0	Hydrophobic	false
C5	CG1	VAL- 57	4.03	0	Hydrophobic	false
C1	CB	ALA- 70	3.42	0	Hydrophobic	false
C21	CG	LYS- 72	4.27	0	Hydrophobic	false
C20	CD1	LEU- 74	3.57	0	Hydrophobic	false
C2	CG1	VAL- 104	4.09	0	Hydrophobic	false
C3	SD	MET- 120	3.64	0	Hydrophobic	false
O1	O	GLU- 121	2.78	178.04	H-Bond (Ligand Donor)	false
O1	N	VAL- 123	2.84	147.7	H-Bond (Protein Donor)	false
N13	OE2	GLU- 127	3.74	0	Ionic (Ligand Cationic)	false
N13	O	GLU- 170	2.85	147.88	H-Bond (Ligand Donor)	false
C1	CD1	LEU- 173	3.56	0	Hydrophobic	false
C3	CB	THR- 183	4.14	0	Hydrophobic	false
C4	CG2	THR- 183	4.24	0	Hydrophobic	false
O7	OG1	THR- 183	2.89	161.16	H-Bond (Protein Donor)	false
N13	OD2	ASP- 184	3.58	0	Ionic (Ligand Cationic)	false
N13	OD1	ASP- 184	2.83	0	Ionic (Ligand Cationic)	false
N13	OD1	ASP- 184	2.83	125.08	H-Bond (Ligand Donor)	false
N8	O	HOH- 431	3.41	142.93	H-Bond (Ligand Donor)	false