scPDB - 1a4l entry

Protein Data Bank Entry:

PDB ID : 1a4l

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 1998-01-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Adenosine deaminase
ID:	ADA_MOUSE
AC:	P03958
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	3.5.4.4

Chains:

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

Ligand binding site composition:

B-Factor:	8.590
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.977	533.250

% Hydrophobic	% Polar
53.16	46.84
According to VolSite

Ligand :

HET Code:	DCF
Formula:	C11H17N4O4
Molecular weight:	269.277 g/mol
DrugBank ID:	DB00552
Buried Surface Area:	82.6 %
Polar Surface area:	113.74 Å2

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

Mass center Coordinates

X	Y	Z
30.5564	68.2719	99.7689

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- 517	3.63	0	Aromatic Face/Face	false
O3S	OD2	ASP- 519	2.89	153.81	H-Bond (Ligand Donor)	false
O5S	OD2	ASP- 519	3.13	151.66	H-Bond (Ligand Donor)	false
O5S	OD1	ASP- 519	2.8	141.95	H-Bond (Ligand Donor)	false
C7	CD1	LEU- 558	3.61	0	Hydrophobic	false
C7	CE2	PHE- 561	3.7	0	Hydrophobic	false
C1S	CD2	LEU- 562	3.59	0	Hydrophobic	false
C2S	CZ	PHE- 565	3.51	0	Hydrophobic	false
C5S	CB	SER- 603	3.95	0	Hydrophobic	false
C4S	CD1	LEU- 606	4.5	0	Hydrophobic	false
C5S	SG	CYS- 653	4.13	0	Hydrophobic	false
C5S	CE	MET- 655	3.8	0	Hydrophobic	false
C4S	SD	MET- 655	3.58	0	Hydrophobic	false
C4S	CB	ALA- 683	4.34	0	Hydrophobic	false
C1S	CB	ALA- 683	4.27	0	Hydrophobic	false
N4	N	GLY- 684	3.3	159.73	H-Bond (Protein Donor)	false
N6	OE1	GLU- 717	2.79	134.29	H-Bond (Ligand Donor)	false
O8	NE2	HIS- 738	3.25	168.36	H-Bond (Protein Donor)	false
O8	OD1	ASP- 795	2.79	126.75	H-Bond (Ligand Donor)	false
O8	OD2	ASP- 795	2.63	151.54	H-Bond (Ligand Donor)	false
O8	ZN	ZN- 900	1.83	0	Metal Acceptor	false
DuAr	ZN	ZN- 900	3.98	138.63	Pi/Cation	false