scPDB - 4c35 entry

Protein Data Bank Entry:

PDB ID : 4c35

Resolution :2.190 Å

Experimental Method : X-ray

Deposition Date : 2013-08-21

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	100 %

Ligand binding site composition:

B-Factor:	34.439
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.511	459.000

% Hydrophobic	% Polar
44.85	55.15
According to VolSite

Ligand :

HET Code:	NU3
Formula:	C14H11N3O2
Molecular weight:	253.256 g/mol
DrugBank ID:	-
Buried Surface Area:	76.34 %
Polar Surface area:	92 Å2

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

Mass center Coordinates

X	Y	Z
9.64384	86.7589	85.0534

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
C2	CD1	LEU- 49	3.94	0	Hydrophobic	false
C3	CB	LEU- 49	4.02	0	Hydrophobic	false
C4	CG1	VAL- 57	3.74	0	Hydrophobic	false
C1	CB	ALA- 70	3.74	0	Hydrophobic	false
C11	CD	LYS- 72	3.85	0	Hydrophobic	false
O1	OE2	GLU- 91	2.57	136.64	H-Bond (Ligand Donor)	false
C9	CD2	LEU- 95	3.69	0	Hydrophobic	false
C9	CG1	VAL- 104	3.81	0	Hydrophobic	false
C10	CE	MET- 118	4.18	0	Hydrophobic	false
C9	CD2	LEU- 120	3.74	0	Hydrophobic	false
C8	CD1	LEU- 120	3.7	0	Hydrophobic	false
N	O	GLU- 121	2.94	156.05	H-Bond (Ligand Donor)	false
O	N	LEU- 123	2.95	162.12	H-Bond (Protein Donor)	false
C1	SD	MET- 173	3.61	0	Hydrophobic	false
C5	SD	MET- 173	4.31	0	Hydrophobic	false
C2	CE	MET- 173	3.62	0	Hydrophobic	false
C8	CB	THR- 183	3.78	0	Hydrophobic	false
C11	CB	ASP- 184	4.18	0	Hydrophobic	false
O1	N	PHE- 185	3.1	170.92	H-Bond (Protein Donor)	false