scPDB - 1qxl entry

Protein Data Bank Entry:

PDB ID : 1qxl

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2003-09-08

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_BOVIN
AC:	P56658
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	3.5.4.4

Chains:

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

Ligand binding site composition:

B-Factor:	26.224
Number of residues:	42
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.314	813.375

% Hydrophobic	% Polar
64.32	35.68
According to VolSite

Ligand :

HET Code:	FR8
Formula:	C27H31N5O3
Molecular weight:	473.567 g/mol
DrugBank ID:	-
Buried Surface Area:	61.8 %
Polar Surface area:	115.17 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
49.1589	53.1149	18.918

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
O15	ND1	HIS- 17	2.59	144.03	H-Bond (Protein Donor)	false
DuAr	DuAr	HIS- 17	3.6	0	Aromatic Face/Face	false
O15	OD2	ASP- 19	2.69	174.42	H-Bond (Ligand Donor)	false
O15	OD1	ASP- 19	3.32	127.18	H-Bond (Ligand Donor)	false
C6	CD2	LEU- 58	4.15	0	Hydrophobic	false
C10	CB	LEU- 58	4.38	0	Hydrophobic	false
C15	CG	LEU- 58	4.28	0	Hydrophobic	false
C16	CE2	PHE- 61	3.93	0	Hydrophobic	false
C12	CB	PHE- 61	3.98	0	Hydrophobic	false
C30	CD2	LEU- 62	3.71	0	Hydrophobic	false
C19	CE1	PHE- 65	4.02	0	Hydrophobic	false
C18	CD1	LEU- 106	3.89	0	Hydrophobic	false
C18	CE	MET- 155	4	0	Hydrophobic	false
C29	CE	MET- 155	3.87	0	Hydrophobic	false
C32	CB	ASP- 185	3.99	0	Hydrophobic	false
C7	CG2	VAL- 218	3.9	0	Hydrophobic	false
C16	CG2	THR- 269	4.5	0	Hydrophobic	false
C17	CB	THR- 269	3.65	0	Hydrophobic	false
N10	OD2	ASP- 296	2.99	149.15	H-Bond (Ligand Donor)	false
N10	O	HOH- 1004	2.95	159.37	H-Bond (Ligand Donor)	false