scPDB - 3wxy entry

Protein Data Bank Entry:

PDB ID : 3wxy

Resolution :1.710 Å

Experimental Method : X-ray

Deposition Date : 2014-08-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q53U84_ASPOZ
AC:	Q53U84
Organism:	Aspergillus oryzae
Reign:	Eukaryota
TaxID:	5062
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	24.006
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.831	931.500

% Hydrophobic	% Polar
65.22	34.78
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	46.75 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
1.91246	-22.6791	-15.9507

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
O8A	NZ	LYS- 50	3.62	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 50	3.03	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 50	3.03	151.14	H-Bond (Protein Donor)	false
C1B	CD1	ILE- 54	3.69	0	Hydrophobic	false
C4B	CG1	ILE- 54	3.91	0	Hydrophobic	false
CCP	CG2	ILE- 54	4.4	0	Hydrophobic	false
CDP	CG2	ILE- 54	4.03	0	Hydrophobic	false
CEP	CG2	THR- 58	4.09	0	Hydrophobic	false
S1P	SG	CYS- 155	4.44	0	Hydrophobic	false
C6P	CD1	LEU- 212	3.86	0	Hydrophobic	false
C2P	CD1	LEU- 212	4.3	0	Hydrophobic	false
C2P	CZ	PHE- 213	4	0	Hydrophobic	false
N6A	O	ILE- 267	2.88	163	H-Bond (Ligand Donor)	false
C2P	CG2	ILE- 267	3.73	0	Hydrophobic	false
S1P	CG1	ILE- 267	4.33	0	Hydrophobic	false
S1P	CD1	ILE- 271	4.42	0	Hydrophobic	false
N4P	O	GLY- 312	2.92	143.76	H-Bond (Ligand Donor)	false
CEP	CB	TYR- 314	4.42	0	Hydrophobic	false
CAP	CB	ALA- 315	3.91	0	Hydrophobic	false
O9P	N	ALA- 315	2.96	169.45	H-Bond (Protein Donor)	false
N1A	O	HOH- 611	2.69	168.37	H-Bond (Protein Donor)	false
O5A	O	HOH- 727	2.7	168.01	H-Bond (Protein Donor)	false