scPDB - 3ewd entry

Protein Data Bank Entry:

PDB ID : 3ewd

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2008-10-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Adenosine deaminase, putative
ID:	A5KE01_PLAVS
AC:	A5KE01
Organism:	Plasmodium vivax
Reign:	Eukaryota
TaxID:	126793
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	18.974
Number of residues:	38
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.500	249.750

% Hydrophobic	% Polar
63.51	36.49
According to VolSite

Ligand :

HET Code:	MCF
Formula:	C12H19N4O4S
Molecular weight:	315.369 g/mol
DrugBank ID:	-
Buried Surface Area:	79.41 %
Polar Surface area:	139.04 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	5
Rings:	3
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
-11.1255	-5.87595	-26.901

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
DuAr	DuAr	HIS- 44	3.66	0	Aromatic Face/Face	false
C6S	CB	ASP- 46	3.98	0	Hydrophobic	false
S5S	CD1	LEU- 47	3.52	0	Hydrophobic	false
C6S	CG	LEU- 47	3.76	0	Hydrophobic	false
C7	CD1	LEU- 85	3.79	0	Hydrophobic	false
C2S	CE2	PHE- 88	4.32	0	Hydrophobic	false
C7	CE2	PHE- 88	3.87	0	Hydrophobic	false
C2S	CB	ALA- 92	4.3	0	Hydrophobic	false
C6S	CE2	PHE- 99	4.44	0	Hydrophobic	false
C3S	CE1	PHE- 132	3.74	0	Hydrophobic	false
C6S	CD2	PHE- 132	3.43	0	Hydrophobic	false
N4	N	GLY- 200	3.16	172.13	H-Bond (Protein Donor)	false
N6	OE1	GLU- 228	2.64	161.27	H-Bond (Ligand Donor)	false
O8	NE2	HIS- 252	2.95	165.83	H-Bond (Protein Donor)	false
C7	CD2	LEU- 283	4.07	0	Hydrophobic	false
O8	OD2	ASP- 309	2.65	147.95	H-Bond (Ligand Donor)	false
O8	ZN	ZN- 371	2	0	Metal Acceptor	false
O4S	O	HOH- 378	3.3	124.57	H-Bond (Protein Donor)	false