scPDB - 1so2 entry

Protein Data Bank Entry:

PDB ID : 1so2

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2004-03-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	cGMP-inhibited 3',5'-cyclic phosphodiesterase B
ID:	PDE3B_HUMAN
AC:	Q13370
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:	35.834
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.248	918.000

% Hydrophobic	% Polar
59.93	40.07
According to VolSite

Ligand :

HET Code:	666
Formula:	C24H24IN3O2
Molecular weight:	513.371 g/mol
DrugBank ID:	DB01640
Buried Surface Area:	54.79 %
Polar Surface area:	70.56 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
60.5294	0.637069	10.5073

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
C41	CE1	TYR- 736	4.12	0	Hydrophobic	false
C42	CZ	TYR- 736	4.03	0	Hydrophobic	false
C18	CG2	THR- 829	3.53	0	Hydrophobic	false
C16	CD1	LEU- 895	3.96	0	Hydrophobic	false
C11	CD1	LEU- 895	4.22	0	Hydrophobic	false
C47	CB	ILE- 938	3.95	0	Hydrophobic	false
O46	ND1	HIS- 948	2.83	144.43	H-Bond (Protein Donor)	false
C41	CB	TRP- 951	3.64	0	Hydrophobic	false
C32	CG1	ILE- 955	4.29	0	Hydrophobic	false
C29	CG1	ILE- 955	4.11	0	Hydrophobic	false
C30	CG2	ILE- 955	4	0	Hydrophobic	false
C12	CZ	PHE- 959	4.34	0	Hydrophobic	false
C17	CE2	PHE- 959	4.43	0	Hydrophobic	false
C32	CD1	LEU- 987	4.22	0	Hydrophobic	false
C6	CD1	LEU- 987	3.47	0	Hydrophobic	false
N38	NE2	GLN- 988	3.33	141.48	H-Bond (Protein Donor)	false
N39	OE1	GLN- 988	2.79	142.01	H-Bond (Ligand Donor)	false
I54	CB	SER- 990	3.9	0	Hydrophobic	false
C11	CE1	PHE- 991	4.44	0	Hydrophobic	false
C47	CE2	PHE- 991	4.2	0	Hydrophobic	false
I54	CD1	PHE- 991	4.03	0	Hydrophobic	false
C31	CB	PHE- 991	4.44	0	Hydrophobic	false
DuAr	DuAr	PHE- 991	3.72	0	Aromatic Face/Face	false
I54	CD1	ILE- 995	4.09	0	Hydrophobic	false