scPDB - 3sn7 entry

Protein Data Bank Entry:

PDB ID : 3sn7

Resolution :1.820 Å

Experimental Method : X-ray

Deposition Date : 2011-06-28

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:	23.875
Number of residues:	32
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:	ZN MG

Cavity properties

Ligandability	Volume (Å3)
1.217	735.750

% Hydrophobic	% Polar
56.42	43.58
According to VolSite

Ligand :

HET Code:	540
Formula:	C19H17FN4O
Molecular weight:	336.363 g/mol
DrugBank ID:	-
Buried Surface Area:	58.53 %
Polar Surface area:	52.31 Å2

Number of
H-Bond Acceptors:	4
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
20.4804	-11.3608	-35.2293

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	4.31	0	Hydrophobic	false
F1	CD2	LEU- 625	4.42	0	Hydrophobic	false
C5	CD2	LEU- 625	4.26	0	Hydrophobic	false
C11	CD2	LEU- 625	4.42	0	Hydrophobic	false
C19	CD2	LEU- 665	4.4	0	Hydrophobic	false
C5	CD2	LEU- 665	3.76	0	Hydrophobic	false
C19	CB	SER- 667	4.33	0	Hydrophobic	false
C17	CG1	VAL- 668	3.91	0	Hydrophobic	false
C19	CG1	VAL- 668	4.05	0	Hydrophobic	false
C1	CG2	ILE- 682	3.84	0	Hydrophobic	false
C17	CD1	ILE- 682	3.77	0	Hydrophobic	false
C19	CD1	ILE- 682	3.64	0	Hydrophobic	false
C1	CZ	PHE- 686	3.58	0	Hydrophobic	false
F1	CZ	PHE- 686	4.04	0	Hydrophobic	false
F1	CE	MET- 703	4.12	0	Hydrophobic	false
C18	SD	MET- 703	3.85	0	Hydrophobic	false
C13	SD	MET- 703	3.61	0	Hydrophobic	false
N4	NE2	GLN- 716	3.04	170.08	H-Bond (Protein Donor)	false
C14	CB	PHE- 719	4.2	0	Hydrophobic	false
C17	CE2	PHE- 719	4.05	0	Hydrophobic	false
C18	CB	PHE- 719	3.82	0	Hydrophobic	false
DuAr	DuAr	PHE- 719	3.88	0	Aromatic Face/Face	false