scPDB - 4heu entry

Protein Data Bank Entry:

PDB ID : 4heu

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2012-10-04

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:	34.093
Number of residues:	39
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.314	880.875

% Hydrophobic	% Polar
59.77	40.23
According to VolSite

Ligand :

HET Code:	15J
Formula:	C24H25N5O2
Molecular weight:	415.488 g/mol
DrugBank ID:	-
Buried Surface Area:	66.97 %
Polar Surface area:	86.3 Å2

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

Mass center Coordinates

X	Y	Z
14.6089	88.2922	40.0938

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
C20	CE1	TYR- 514	3.71	0	Hydrophobic	false
C19	CZ	TYR- 514	3.59	0	Hydrophobic	false
C2	CD2	LEU- 625	4.16	0	Hydrophobic	false
C21	CB	SER- 667	3.85	0	Hydrophobic	false
C23	CG1	VAL- 668	3.93	0	Hydrophobic	false
O2	O	THR- 675	2.75	171.66	H-Bond (Ligand Donor)	false
C24	CG2	THR- 678	3.83	0	Hydrophobic	false
C20	CG2	THR- 678	4.12	0	Hydrophobic	false
C24	CB	ALA- 679	4.19	0	Hydrophobic	false
C22	CG2	ILE- 682	4.28	0	Hydrophobic	false
C20	CG2	ILE- 682	4.13	0	Hydrophobic	false
C19	CG1	ILE- 682	4.45	0	Hydrophobic	false
C5	CG1	ILE- 682	3.98	0	Hydrophobic	false
N5	OH	TYR- 683	2.72	168	H-Bond (Protein Donor)	false
C16	CB	PRO- 702	3.64	0	Hydrophobic	false
C10	CG	MET- 703	3.66	0	Hydrophobic	false
C13	CB	MET- 703	3.99	0	Hydrophobic	false
C9	SD	MET- 703	3.75	0	Hydrophobic	false
C17	CB	LYS- 708	4.48	0	Hydrophobic	false
C16	CB	GLU- 711	3.63	0	Hydrophobic	false
C18	CG2	VAL- 712	3.9	0	Hydrophobic	false
C23	CE2	PHE- 719	3.85	0	Hydrophobic	false
C8	CB	PHE- 719	3.57	0	Hydrophobic	false
O2	O	HOH- 1136	2.73	179.96	H-Bond (Protein Donor)	false