scPDB - 3qpn entry

Protein Data Bank Entry:

PDB ID : 3qpn

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2011-02-14

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_RAT
AC:	Q9QYJ6
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	3.1.4.17

Chains:

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

Ligand binding site composition:

B-Factor:	21.171
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.343	931.500

% Hydrophobic	% Polar
60.14	39.86
According to VolSite

Ligand :

HET Code:	PFK
Formula:	C20H17N3O2
Molecular weight:	331.368 g/mol
DrugBank ID:	-
Buried Surface Area:	56.76 %
Polar Surface area:	57.13 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:	5

Mass center Coordinates

X	Y	Z
10.9722	17.5242	40.3518

Binding mode :

What is Poseview ?

2D View
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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
C17	CD2	LEU- 665	4.43	0	Hydrophobic	false
C21	CG1	VAL- 668	3.44	0	Hydrophobic	false
C18	CD1	ILE- 682	4.15	0	Hydrophobic	false
C19	CG2	ILE- 682	4.34	0	Hydrophobic	false
C21	CD1	ILE- 682	3.93	0	Hydrophobic	false
N7	OH	TYR- 683	2.92	171.82	H-Bond (Protein Donor)	false
C12	CZ	TYR- 683	4.26	0	Hydrophobic	false
C12	CE2	PHE- 686	4.08	0	Hydrophobic	false
C6	CB	PRO- 702	3.62	0	Hydrophobic	false
C9	CG	MET- 703	3.72	0	Hydrophobic	false
C15	SD	MET- 703	4.14	0	Hydrophobic	false
C12	SD	MET- 703	3.55	0	Hydrophobic	false
C5	CB	MET- 703	3.64	0	Hydrophobic	false
C1	CB	LYS- 708	4.25	0	Hydrophobic	false
C1	CB	GLU- 711	4.1	0	Hydrophobic	false
C3	CG2	VAL- 712	3.96	0	Hydrophobic	false
O20	NE2	GLN- 716	3.19	157.29	H-Bond (Protein Donor)	false
C11	CB	PHE- 719	4.1	0	Hydrophobic	false
C21	CE2	PHE- 719	4.08	0	Hydrophobic	false
C17	CZ	PHE- 719	3.5	0	Hydrophobic	false
DuAr	DuAr	PHE- 719	3.68	0	Aromatic Face/Face	false
DuAr	DuAr	PHE- 719	3.68	0	Aromatic Face/Face	false