scPDB - 1xh4 entry

Protein Data Bank Entry:

PDB ID : 1xh4

Resolution :2.450 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:	24.472
Number of residues:	51
Including
Standard Amino Acids:	48
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.801	637.875

% Hydrophobic	% Polar
43.39	56.61
According to VolSite

Ligand :

HET Code:	R69
Formula:	C28H32N5O4
Molecular weight:	502.585 g/mol
DrugBank ID:	-
Buried Surface Area:	71.89 %
Polar Surface area:	128.23 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
5.96214	19.7994	31.1311

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
C98	CB	SER- 53	3.74	0	Hydrophobic	false
O62	N	PHE- 54	2.94	154.93	H-Bond (Protein Donor)	false
C98	CE2	PHE- 54	3.71	0	Hydrophobic	false
C99	CE2	PHE- 54	4.28	0	Hydrophobic	false
C51	CG2	VAL- 57	4.01	0	Hydrophobic	false
C14	CG1	VAL- 57	3.93	0	Hydrophobic	false
C13	CB	ALA- 70	3.78	0	Hydrophobic	false
O92	NZ	LYS- 72	2.98	125.54	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 72	3.9	23.85	Pi/Cation	false
C52	CG	LYS- 72	4.25	0	Hydrophobic	false
C53	CD2	LEU- 74	3.59	0	Hydrophobic	false
C71	CD2	LEU- 74	4.03	0	Hydrophobic	false
C99	CG	GLN- 84	3.77	0	Hydrophobic	false
C73	CG2	THR- 88	4.14	0	Hydrophobic	false
O92	OE2	GLU- 91	3.47	141.96	H-Bond (Ligand Donor)	false
O92	OE1	GLU- 91	2.62	158.46	H-Bond (Ligand Donor)	false
C13	SD	MET- 120	4.13	0	Hydrophobic	false
N11	N	VAL- 123	3.1	159.12	H-Bond (Protein Donor)	false
N33	O	GLU- 170	2.88	120.38	H-Bond (Ligand Donor)	false
N33	OD1	ASN- 171	3.02	135.03	H-Bond (Ligand Donor)	false
C15	CG	LEU- 173	3.79	0	Hydrophobic	false
C13	CG2	THR- 183	4.02	0	Hydrophobic	false
N33	OD2	ASP- 184	2.67	167.18	H-Bond (Ligand Donor)	false
N41	OD1	ASP- 184	3.39	160.13	H-Bond (Ligand Donor)	false
N41	OD2	ASP- 184	2.93	140.22	H-Bond (Ligand Donor)	false
N33	OD2	ASP- 184	2.67	0	Ionic (Ligand Cationic)	false
C99	CZ	PHE- 187	3.91	0	Hydrophobic	false
N23	O	HOH- 362	2.95	165.32	H-Bond (Ligand Donor)	false