scPDB - 1xha entry

Protein Data Bank Entry:

PDB ID : 1xha

Resolution :2.460 Å

Experimental Method : X-ray

Deposition Date : 2004-09-17

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	90 %
B	10 %

Ligand binding site composition:

B-Factor:	33.256
Number of residues:	54
Including
Standard Amino Acids:	52
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.913	789.750

% Hydrophobic	% Polar
43.59	56.41
According to VolSite

Ligand :

HET Code:	R68
Formula:	C33H40FN5O4
Molecular weight:	589.700 g/mol
DrugBank ID:	-
Buried Surface Area:	70.75 %
Polar Surface area:	141.6 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
1.09863	36.273	41.3246

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
C93	CB	ALA- 21	3.9	0	Hydrophobic	false
C15	CD1	LEU- 49	4.27	0	Hydrophobic	false
C76	CB	SER- 53	4.26	0	Hydrophobic	false
N96	OG	SER- 53	2.85	126.76	H-Bond (Ligand Donor)	false
O62	N	PHE- 54	3.12	155.58	H-Bond (Protein Donor)	false
F89	CE2	PHE- 54	4.2	0	Hydrophobic	false
O43	N	VAL- 57	3.37	127.26	H-Bond (Protein Donor)	false
C15	CG1	VAL- 57	4.1	0	Hydrophobic	false
C51	CG2	VAL- 57	4.13	0	Hydrophobic	false
C13	CB	ALA- 70	4	0	Hydrophobic	false
C51	CD	LYS- 72	4.05	0	Hydrophobic	false
C72	CD1	LEU- 74	4.49	0	Hydrophobic	false
C53	CD2	LEU- 74	3.62	0	Hydrophobic	false
N96	OE1	GLU- 84	2.85	0	Ionic (Ligand Cationic)	false
O82	OE1	GLU- 91	2.61	167.54	H-Bond (Ligand Donor)	false
C13	CG2	VAL- 104	4.33	0	Hydrophobic	false
C13	SD	MET- 120	4.3	0	Hydrophobic	false
N11	N	ALA- 123	3.23	166.12	H-Bond (Protein Donor)	false
N33	O	GLU- 170	3.05	133.33	H-Bond (Ligand Donor)	false
C14	SD	MET- 173	4	0	Hydrophobic	false
C13	CG	MET- 173	4.02	0	Hydrophobic	false
C15	CE	MET- 173	3.65	0	Hydrophobic	false
O22	OG1	THR- 183	3.44	131.66	H-Bond (Protein Donor)	false
C13	CG2	THR- 183	3.66	0	Hydrophobic	false
N33	OD2	ASP- 184	2.65	163.58	H-Bond (Ligand Donor)	false
N41	OD1	ASP- 184	3.31	174.38	H-Bond (Ligand Donor)	false
N41	OD2	ASP- 184	3.23	131.45	H-Bond (Ligand Donor)	false
N33	OD2	ASP- 184	2.65	0	Ionic (Ligand Cationic)	false
C97	CG	LEU- 187	3.34	0	Hydrophobic	false
N23	O	HOH- 1009	3.18	143.92	H-Bond (Ligand Donor)	false