scPDB - 4aql entry

Protein Data Bank Entry:

PDB ID : 4aql

Resolution :1.990 Å

Experimental Method : X-ray

Deposition Date : 2012-04-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Guanine deaminase
ID:	GUAD_HUMAN
AC:	Q9Y2T3
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.5.4.3

Chains:

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

Ligand binding site composition:

B-Factor:	27.689
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.055	482.625

% Hydrophobic	% Polar
64.34	35.66
According to VolSite

Ligand :

HET Code:	TXC
Formula:	C13H21N6O4
Molecular weight:	325.344 g/mol
DrugBank ID:	DB00577
Buried Surface Area:	75.13 %
Polar Surface area:	148.46 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
4.80135	-25.6379	2.47991

Binding mode :

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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
O6	NE2	GLN- 87	2.95	156.33	H-Bond (Protein Donor)	false
CAH	CG	LEU- 99	3.34	0	Hydrophobic	false
CG1	CD2	LEU- 100	4.11	0	Hydrophobic	false
CAI	CD1	LEU- 103	3.5	0	Hydrophobic	false
N7	NE	ARG- 213	2.85	160.6	H-Bond (Protein Donor)	false
O6	NH2	ARG- 213	2.86	155.73	H-Bond (Protein Donor)	false
CAJ	CD2	PHE- 214	3.49	0	Hydrophobic	false
CAI	CE2	PHE- 214	3.8	0	Hydrophobic	false
CG2	CD1	LEU- 216	3.6	0	Hydrophobic	false
CAJ	CB	HIS- 240	3.92	0	Hydrophobic	false
DuAr	DuAr	HIS- 240	3.83	0	Aromatic Face/Face	false
N3	OE1	GLU- 243	2.67	177.33	H-Bond (Ligand Donor)	false
N2	OE2	GLU- 243	2.88	159.19	H-Bond (Ligand Donor)	false
CG1	CB	ASP- 246	3.79	0	Hydrophobic	false
CG2	CB	ALA- 250	3.65	0	Hydrophobic	false