scPDB - 1ne6 entry

Protein Data Bank Entry:

PDB ID : 1ne6

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2002-12-10

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 type I-alpha regulatory subunit
ID:	KAP0_BOVIN
AC:	P00514
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	71.101
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.131	351.000

% Hydrophobic	% Polar
66.35	33.65
According to VolSite

Ligand :

HET Code:	SP1
Formula:	C10H12N5O5PS
Molecular weight:	345.272 g/mol
DrugBank ID:	-
Buried Surface Area:	78.14 %
Polar Surface area:	179.67 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	3
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
75.5783	47.2057	92.9968

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
C5'	CG1	VAL- 281	4.46	0	Hydrophobic	false
C4'	CB	PHE- 322	4.28	0	Hydrophobic	false
C1'	CB	PHE- 322	3.78	0	Hydrophobic	false
O3'	N	GLY- 323	3.37	129.15	H-Bond (Protein Donor)	false
O2'	N	GLY- 323	2.75	153.86	H-Bond (Protein Donor)	false
O2'	OE1	GLU- 324	2.76	161.14	H-Bond (Ligand Donor)	false
S1P	CG2	ILE- 325	3.41	0	Hydrophobic	false
C3'	CD1	ILE- 325	4.19	0	Hydrophobic	false
O2P	N	ALA- 326	2.98	164.09	H-Bond (Protein Donor)	false
O2P	NH1	ARG- 333	2.8	150.92	H-Bond (Protein Donor)	false
S1P	CB	ALA- 334	3.41	0	Hydrophobic	false
C5'	CB	ALA- 335	3.82	0	Hydrophobic	false
C4'	CG2	VAL- 337	4.24	0	Hydrophobic	false
C2'	CZ	TYR- 371	3.91	0	Hydrophobic	false