scPDB - 1szm entry

Protein Data Bank Entry:

PDB ID : 1szm

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2004-04-06

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_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:	48.095
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.128	580.500

% Hydrophobic	% Polar
51.74	48.26
According to VolSite

Ligand :

HET Code:	BI4
Formula:	C27H27N4O2
Molecular weight:	439.529 g/mol
DrugBank ID:	DB07458
Buried Surface Area:	63.58 %
Polar Surface area:	71.33 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	3
Rings:	6
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
51.7744	37.7533	47.5768

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
C15	CD1	LEU- 49	4.41	0	Hydrophobic	false
C11	CB	LEU- 49	3.59	0	Hydrophobic	false
C3	CB	PHE- 54	4.06	0	Hydrophobic	false
C13	CG2	VAL- 57	4.04	0	Hydrophobic	false
C2	CD	LYS- 72	4.22	0	Hydrophobic	false
N19	O	GLU- 121	2.74	158.87	H-Bond (Ligand Donor)	false
O32	N	ALA- 123	2.87	165.72	H-Bond (Protein Donor)	false
C27	CG	GLU- 127	4.16	0	Hydrophobic	false
C27	CG	GLU- 170	4.16	0	Hydrophobic	false
N30	OE2	GLU- 170	2.85	157.68	H-Bond (Ligand Donor)	false
N30	OE2	GLU- 170	2.85	0	Ionic (Ligand Cationic)	false
C24	CE	MET- 173	4.32	0	Hydrophobic	false
C15	CE	MET- 173	3.93	0	Hydrophobic	false
C27	CE	MET- 173	3.68	0	Hydrophobic	false
O33	OG1	THR- 183	2.92	162.88	H-Bond (Protein Donor)	false
C23	CB	THR- 183	4.18	0	Hydrophobic	false
C5	CG2	THR- 183	3.85	0	Hydrophobic	false
C24	CG2	THR- 183	3.52	0	Hydrophobic	false
C4	CB	ASP- 184	3.55	0	Hydrophobic	false