scPDB - 4fcb entry

Protein Data Bank Entry:

PDB ID : 4fcb

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2012-05-24

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:	45.175
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.039	715.500

% Hydrophobic	% Polar
55.19	44.81
According to VolSite

Ligand :

HET Code:	0T7
Formula:	C25H24N4O
Molecular weight:	396.484 g/mol
DrugBank ID:	-
Buried Surface Area:	53.46 %
Polar Surface area:	52.31 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
20.9168	-14.4197	-37.5068

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
C25	CZ	TYR- 514	4.33	0	Hydrophobic	false
C3	CD2	LEU- 665	4.33	0	Hydrophobic	false
C25	CD2	LEU- 665	4.2	0	Hydrophobic	false
C14	CG1	VAL- 668	3.58	0	Hydrophobic	false
C14	CD1	ILE- 682	3.73	0	Hydrophobic	false
C25	CD1	ILE- 682	3.85	0	Hydrophobic	false
N4	OH	TYR- 683	2.77	167.78	H-Bond (Protein Donor)	false
C23	CE2	TYR- 683	3.42	0	Hydrophobic	false
C1	CZ	PHE- 686	4.04	0	Hydrophobic	false
C20	CB	PRO- 702	3.65	0	Hydrophobic	false
C15	CG	MET- 703	4.32	0	Hydrophobic	false
C17	CG	MET- 703	4.08	0	Hydrophobic	false
C23	CB	MET- 703	4.39	0	Hydrophobic	false
C9	SD	MET- 703	3.76	0	Hydrophobic	false
C19	CB	MET- 703	3.67	0	Hydrophobic	false
C21	CB	GLU- 711	3.56	0	Hydrophobic	false
C23	CG2	VAL- 712	3.81	0	Hydrophobic	false
N3	NE2	GLN- 716	3.33	150.35	H-Bond (Protein Donor)	false
C3	CZ	PHE- 719	4.49	0	Hydrophobic	false
C14	CE2	PHE- 719	4.39	0	Hydrophobic	false
C15	CB	PHE- 719	4.1	0	Hydrophobic	false
C11	CB	PHE- 719	4.05	0	Hydrophobic	false
DuAr	DuAr	PHE- 719	3.78	0	Aromatic Face/Face	false