scPDB - 3sni entry

Protein Data Bank Entry:

PDB ID : 3sni

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2011-06-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
ID:	PDE10_HUMAN
AC:	Q9Y233
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.1.4.17

Chains:

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

Ligand binding site composition:

B-Factor:	28.174
Number of residues:	31
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:	ZN MG

Cavity properties

Ligandability	Volume (Å3)
0.954	695.250

% Hydrophobic	% Polar
52.43	47.57
According to VolSite

Ligand :

HET Code:	546
Formula:	C18H17N5O
Molecular weight:	319.360 g/mol
DrugBank ID:	-
Buried Surface Area:	54.32 %
Polar Surface area:	65.2 Å2

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

Mass center Coordinates

X	Y	Z
20.3744	-11.2689	-35.029

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
C1	CE2	TYR- 514	3.88	0	Hydrophobic	false
C18	CZ	TYR- 514	4.45	0	Hydrophobic	false
C18	CB	SER- 667	4.49	0	Hydrophobic	false
C17	CG1	VAL- 668	3.69	0	Hydrophobic	false
C18	CG1	VAL- 668	4.27	0	Hydrophobic	false
C1	CG2	ILE- 682	3.81	0	Hydrophobic	false
C17	CD1	ILE- 682	4	0	Hydrophobic	false
C18	CD1	ILE- 682	3.68	0	Hydrophobic	false
C1	CZ	PHE- 686	3.52	0	Hydrophobic	false
C15	CZ	PHE- 686	4.12	0	Hydrophobic	false
C13	SD	MET- 703	3.63	0	Hydrophobic	false
N5	NE2	GLN- 716	2.9	164.8	H-Bond (Protein Donor)	false
C12	CB	PHE- 719	4.2	0	Hydrophobic	false
C17	CE2	PHE- 719	4.05	0	Hydrophobic	false
DuAr	DuAr	PHE- 719	3.92	0	Aromatic Face/Face	false