scPDB - 1rek entry

Protein Data Bank Entry:

PDB ID : 1rek

Resolution :2.300 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:	34.396
Number of residues:	44
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.389	1080.000

% Hydrophobic	% Polar
50.31	49.69
According to VolSite

Ligand :

HET Code:	B8L
Formula:	C32H37N2O7
Molecular weight:	561.645 g/mol
DrugBank ID:	DB02155
Buried Surface Area:	68.33 %
Polar Surface area:	138.76 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
9.27644	41.528	17.1311

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
C81	CD1	LEU- 49	4.01	0	Hydrophobic	false
C30	CB	SER- 53	4.43	0	Hydrophobic	false
O22	N	PHE- 54	2.87	163.59	H-Bond (Protein Donor)	false
C30	CE2	PHE- 54	3.98	0	Hydrophobic	false
C9	CG2	VAL- 57	4.11	0	Hydrophobic	false
C5	CG1	VAL- 57	3.95	0	Hydrophobic	false
C16	CG2	VAL- 57	4.17	0	Hydrophobic	false
C81	CG1	VAL- 57	3.92	0	Hydrophobic	false
O15	N	VAL- 57	3.38	121.76	H-Bond (Protein Donor)	false
C81	CB	ALA- 70	3.66	0	Hydrophobic	false
C1	CB	ALA- 70	3.42	0	Hydrophobic	false
C17	CG	LYS- 72	4	0	Hydrophobic	false
C18	CD	LYS- 72	3.98	0	Hydrophobic	false
O29	NZ	LYS- 72	3.03	148.88	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 72	3.84	13.85	Pi/Cation	false
C18	CD2	LEU- 74	3.67	0	Hydrophobic	false
C23	CD2	LEU- 74	3.96	0	Hydrophobic	false
C27	CB	HIS- 87	4.34	0	Hydrophobic	false
O29	OE1	GLU- 91	2.89	154.93	H-Bond (Ligand Donor)	false
C2	CG1	VAL- 104	3.91	0	Hydrophobic	false
C2	CB	MET- 120	4.39	0	Hydrophobic	false
C3	CE	MET- 120	3.98	0	Hydrophobic	false
O1	O	GLU- 121	2.62	167.65	H-Bond (Ligand Donor)	false
C66	CD1	TYR- 122	4.35	0	Hydrophobic	false
C71	CE1	TYR- 122	4.44	0	Hydrophobic	false
C81	CD1	TYR- 122	3.99	0	Hydrophobic	false
O1	N	VAL- 123	2.92	155.87	H-Bond (Protein Donor)	false
C1	CG2	VAL- 123	4.4	0	Hydrophobic	false
N13	OE2	GLU- 127	3.5	0	Ionic (Ligand Cationic)	false
N13	O	GLU- 170	2.92	156.53	H-Bond (Ligand Donor)	false
C72	CD1	LEU- 173	3.94	0	Hydrophobic	false
C1	CD1	LEU- 173	3.66	0	Hydrophobic	false
C3	CB	THR- 183	4.14	0	Hydrophobic	false
C4	CG2	THR- 183	4.39	0	Hydrophobic	false
O7	OG1	THR- 183	2.71	156.71	H-Bond (Protein Donor)	false
N13	OD1	ASP- 184	3.15	169.33	H-Bond (Ligand Donor)	false
N13	OD1	ASP- 184	3.15	0	Ionic (Ligand Cationic)	false
C30	CE1	PHE- 187	3.54	0	Hydrophobic	false