scPDB - 2yj6 entry

Protein Data Bank Entry:

PDB ID : 2yj6

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2011-05-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Copper-transporting ATPase
ID:	Q97UU7_SULSO
AC:	Q97UU7
Organism:	Sulfolobus solfataricus
Reign:	Archaea
TaxID:	273057
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	38.232
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.552	590.625

% Hydrophobic	% Polar
41.14	58.86
According to VolSite

Ligand :

HET Code:	A99
Formula:	C18H20N6O15P3
Molecular weight:	653.304 g/mol
DrugBank ID:	-
Buried Surface Area:	46.03 %
Polar Surface area:	351.87 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
0.885881	-14.3758	16.1575

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
C5'	CB	PRO- 426	4.21	0	Hydrophobic	false
N1	OE2	GLU- 445	2.75	174.05	H-Bond (Ligand Donor)	false
N6	OE1	GLU- 445	3.25	168.72	H-Bond (Ligand Donor)	false
O2A	NE2	HIS- 450	3.15	161.23	H-Bond (Protein Donor)	false
C'	CG1	ILE- 452	4.14	0	Hydrophobic	false
C2B	CD1	ILE- 452	3.81	0	Hydrophobic	false
C2B	CD1	ILE- 501	4.37	0	Hydrophobic	false
C5'	CG2	ILE- 515	3.97	0	Hydrophobic	false
C1'	CB	ASP- 517	4.31	0	Hydrophobic	false