scPDB - 4ia0 entry

Protein Data Bank Entry:

PDB ID : 4ia0

Resolution :2.170 Å

Experimental Method : X-ray

Deposition Date : 2012-12-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	cGMP-specific 3',5'-cyclic phosphodiesterase
ID:	PDE5A_HUMAN
AC:	O76074
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	35.482
Number of residues:	36
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:	ZN MG

Cavity properties

Ligandability	Volume (Å3)
1.143	894.375

% Hydrophobic	% Polar
52.45	47.55
According to VolSite

Ligand :

HET Code:	5BB
Formula:	C25H38BrN4O4S
Molecular weight:	570.563 g/mol
DrugBank ID:	-
Buried Surface Area:	42.94 %
Polar Surface area:	100.89 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
-27.1345	19.2673	20.0273

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
BR	CZ	TYR- 612	4.23	0	Hydrophobic	false
CAQ	CE2	TYR- 612	4.32	0	Hydrophobic	false
CAM	CD2	LEU- 725	3.66	0	Hydrophobic	false
CAA	CG2	THR- 761	3.99	0	Hydrophobic	false
CAA	CB	ASP- 764	4.06	0	Hydrophobic	false
CAR	CD2	LEU- 765	4.38	0	Hydrophobic	false
CAK	CD2	LEU- 765	3.6	0	Hydrophobic	false
CAB	CB	ALA- 779	4.2	0	Hydrophobic	false
BR	CG2	VAL- 782	4.46	0	Hydrophobic	false
CAL	CG1	VAL- 782	4.12	0	Hydrophobic	false
CAB	CB	ALA- 783	4.26	0	Hydrophobic	false
CAL	CD1	PHE- 786	4.47	0	Hydrophobic	false
CBD	CE1	PHE- 786	3.47	0	Hydrophobic	false
CAQ	CZ	PHE- 786	3.86	0	Hydrophobic	false
CAB	CG2	ILE- 813	3.73	0	Hydrophobic	false
CAV	CE	MET- 816	4.49	0	Hydrophobic	false
CAI	CB	MET- 816	3.68	0	Hydrophobic	false
CAB	CG	GLN- 817	4.25	0	Hydrophobic	false
NAX	OE1	GLN- 817	2.88	169.75	H-Bond (Ligand Donor)	false
OAD	NE2	GLN- 817	3.04	168.33	H-Bond (Protein Donor)	false
BR	CE2	PHE- 820	4.16	0	Hydrophobic	false
CAR	CZ	PHE- 820	3.75	0	Hydrophobic	false
CAJ	CB	PHE- 820	4.2	0	Hydrophobic	false