scPDB - 2p4s entry

Protein Data Bank Entry:

PDB ID : 2p4s

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2007-03-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	AGAP005945-PA
ID:	A4Q998_ANOGA
AC:	A4Q998
Organism:	Anopheles gambiae
Reign:	Eukaryota
TaxID:	7165
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	97 %
C	3 %

Ligand binding site composition:

B-Factor:	19.193
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.394	239.625

% Hydrophobic	% Polar
49.30	50.70
According to VolSite

Ligand :

HET Code:	DIH
Formula:	C12H20N4O3
Molecular weight:	268.312 g/mol
DrugBank ID:	DB03551
Buried Surface Area:	80.08 %
Polar Surface area:	102.97 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	5
Rings:	3
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
39.1215	2.59758	103.723

Binding mode :

What is Poseview ?

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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
C3'	CE2	TYR- 173	4	0	Hydrophobic	false
O3'	OH	TYR- 173	2.66	151.76	H-Bond (Protein Donor)	false
C5'	CD1	PHE- 244	3.59	0	Hydrophobic	false
C4'	CZ	PHE- 244	3.97	0	Hydrophobic	false
C3'	CE1	PHE- 244	3.69	0	Hydrophobic	false
C5'	CZ	PHE- 285	3.64	0	Hydrophobic	false
N1	OE2	GLU- 286	3.38	121.87	H-Bond (Ligand Donor)	false
N1	OE1	GLU- 286	2.75	174.41	H-Bond (Ligand Donor)	false
C3'	SD	MET- 304	3.86	0	Hydrophobic	false
N7	OD1	ASN- 328	2.78	171.01	H-Bond (Ligand Donor)	false
O6	ND2	ASN- 328	2.93	171.61	H-Bond (Protein Donor)	false
O5'	ND1	HIS- 342	2.62	165.56	H-Bond (Ligand Donor)	false