scPDB - 1xom entry

Protein Data Bank Entry:

PDB ID : 1xom

Resolution :1.550 Å

Experimental Method : X-ray

Deposition Date : 2004-10-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	cAMP-specific 3',5'-cyclic phosphodiesterase 4D
ID:	PDE4D_HUMAN
AC:	Q08499
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.1.4.53

Chains:

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

Ligand binding site composition:

B-Factor:	7.478
Number of residues:	34
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	ZN MG

Cavity properties

Ligandability	Volume (Å3)
1.201	860.625

% Hydrophobic	% Polar
57.65	42.35
According to VolSite

Ligand :

HET Code:	CIO
Formula:	C20H24NO4
Molecular weight:	342.409 g/mol
DrugBank ID:	DB03849
Buried Surface Area:	59.68 %
Polar Surface area:	82.38 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	3
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
14.349	6.09304	13.0278

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
C3	CG	MET- 273	4.02	0	Hydrophobic	false
C2	CD2	LEU- 319	4.25	0	Hydrophobic	false
C12	CB	ASN- 321	4.15	0	Hydrophobic	false
C12	CE1	TYR- 329	4.12	0	Hydrophobic	false
C12	CB	TRP- 332	4.31	0	Hydrophobic	false
C12	CB	THR- 333	4.49	0	Hydrophobic	false
C6	CD1	ILE- 336	4.21	0	Hydrophobic	false
C10	CG2	ILE- 336	3.75	0	Hydrophobic	false
C12	CG2	ILE- 336	3.99	0	Hydrophobic	false
C18	CG2	ILE- 336	4.44	0	Hydrophobic	false
C19	CG1	ILE- 336	4.35	0	Hydrophobic	false
C13	CG1	ILE- 336	4.07	0	Hydrophobic	false
C17	SD	MET- 337	3.67	0	Hydrophobic	false
C6	CZ	PHE- 340	4.06	0	Hydrophobic	false
C18	CE2	PHE- 340	3.34	0	Hydrophobic	false
C18	SD	MET- 357	3.71	0	Hydrophobic	false
C17	CB	SER- 368	3.96	0	Hydrophobic	false
O11	NE2	GLN- 369	3.07	146.36	H-Bond (Protein Donor)	false
O14	NE2	GLN- 369	3.23	142.5	H-Bond (Protein Donor)	false
C1	CZ	PHE- 372	4.5	0	Hydrophobic	false
C12	CE2	PHE- 372	4.49	0	Hydrophobic	false
C15	CG	PHE- 372	4	0	Hydrophobic	false
C16	CB	PHE- 372	4.01	0	Hydrophobic	false
C13	CE2	PHE- 372	3.44	0	Hydrophobic	false