scPDB - 1q3e entry

Protein Data Bank Entry:

PDB ID : 1q3e

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2003-07-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2
ID:	HCN2_MOUSE
AC:	O88703
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	23.238
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.009	351.000

% Hydrophobic	% Polar
67.31	32.69
According to VolSite

Ligand :

HET Code:	PCG
Formula:	C10H11N5O7P
Molecular weight:	344.197 g/mol
DrugBank ID:	-
Buried Surface Area:	77.52 %
Polar Surface area:	183.16 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	3
Rings:	4
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
18.7065	60.629	30.4962

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
C5'	CG2	ILE- 545	4.09	0	Hydrophobic	false
C1'	CG1	VAL- 564	4.27	0	Hydrophobic	false
C1'	CB	PHE- 580	4.01	0	Hydrophobic	false
O2'	N	GLY- 581	2.82	163.69	H-Bond (Protein Donor)	false
O2'	OE2	GLU- 582	2.65	177.32	H-Bond (Ligand Donor)	false
C3'	CD1	ILE- 583	3.64	0	Hydrophobic	false
O2A	N	CYS- 584	3.09	157.13	H-Bond (Protein Donor)	false
O2A	NH1	ARG- 591	2.8	154.3	H-Bond (Protein Donor)	false
O1A	OG1	THR- 592	2.82	177.81	H-Bond (Protein Donor)	false
O1A	N	THR- 592	2.79	174.17	H-Bond (Protein Donor)	false
N2	OG1	THR- 592	2.75	167.94	H-Bond (Ligand Donor)	false
C5'	CB	ALA- 593	4.13	0	Hydrophobic	false
C5'	CG2	VAL- 595	3.91	0	Hydrophobic	false
O2'	NH1	ARG- 632	3.3	127.92	H-Bond (Protein Donor)	false
C2'	CD	ARG- 632	4.07	0	Hydrophobic	false