scPDB - 1stc entry

Protein Data Bank Entry:

PDB ID : 1stc

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 1997-10-10

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
E	94 %
I	6 %

Ligand binding site composition:

B-Factor:	29.573
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.292	1127.250

% Hydrophobic	% Polar
47.31	52.69
According to VolSite

Ligand :

HET Code:	STU
Formula:	C28H27N4O3
Molecular weight:	467.539 g/mol
DrugBank ID:	DB02010
Buried Surface Area:	71.01 %
Polar Surface area:	74.03 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	8
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
8.65186	25.0468	29.8383

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
C20	CB	LEU- 49	3.75	0	Hydrophobic	false
C2	CD2	LEU- 49	3.69	0	Hydrophobic	false
C26	CZ	PHE- 54	3.73	0	Hydrophobic	false
C26	CG2	VAL- 57	3.56	0	Hydrophobic	false
C17	CG2	VAL- 57	3.28	0	Hydrophobic	false
C18	CG1	VAL- 57	3.6	0	Hydrophobic	false
C7	CB	ALA- 70	3.77	0	Hydrophobic	false
C13	SD	MET- 120	3.53	0	Hydrophobic	false
N1	O	GLU- 121	3.1	162.42	H-Bond (Ligand Donor)	false
O5	N	VAL- 123	2.61	163.06	H-Bond (Protein Donor)	false
C24	CG	GLU- 127	4.14	0	Hydrophobic	false
N4	OE2	GLU- 127	2.93	140.02	H-Bond (Ligand Donor)	false
N4	OE2	GLU- 127	2.93	0	Ionic (Ligand Cationic)	false
C5	CD1	LEU- 173	4.19	0	Hydrophobic	false
C20	CD2	LEU- 173	4.48	0	Hydrophobic	false
C4	CD2	LEU- 173	4.48	0	Hydrophobic	false
C7	CD1	LEU- 173	3.55	0	Hydrophobic	false
C27	CG2	THR- 183	4.2	0	Hydrophobic	false
C12	CG2	THR- 183	3.84	0	Hydrophobic	false
C13	CG2	THR- 183	3.66	0	Hydrophobic	false
C15	CB	ASP- 184	3.64	0	Hydrophobic	false