scPDB - 4xvu entry

Protein Data Bank Entry:

PDB ID : 4xvu

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2015-01-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	ATPase GET3
ID:	GET3_YEAST
AC:	Q12154
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	73 %
B	27 %

Ligand binding site composition:

B-Factor:	40.161
Number of residues:	46
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:	ATP
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.290	519.750

% Hydrophobic	% Polar
44.81	55.19
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	72.89 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
107.763	64.8446	219.256

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
O2G	NZ	LYS- 26	3.08	161	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 26	3.2	152.53	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 26	3.08	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 26	3.2	0	Ionic (Protein Cationic)	false
O2G	N	GLY- 27	3.11	126.73	H-Bond (Protein Donor)	false
O3G	N	GLY- 28	3	156.68	H-Bond (Protein Donor)	false
O3B	N	GLY- 28	3.27	125.5	H-Bond (Protein Donor)	false
O2B	N	GLY- 30	3.13	152.22	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 31	3.93	0	Ionic (Protein Cationic)	false
O3G	NZ	LYS- 31	2.86	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 31	2.69	0	Ionic (Protein Cationic)	false
O3G	NZ	LYS- 31	2.86	164.31	H-Bond (Protein Donor)	false
O2B	N	LYS- 31	2.83	147.32	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 31	2.69	135.48	H-Bond (Protein Donor)	false
O1B	N	THR- 32	2.84	160.25	H-Bond (Protein Donor)	false
O1A	N	THR- 33	2.91	149.95	H-Bond (Protein Donor)	false
O1A	OG1	THR- 33	2.81	157.39	H-Bond (Protein Donor)	false
O3'	OE1	GLU- 245	2.75	162.06	H-Bond (Ligand Donor)	false
C3'	CD2	LEU- 247	3.75	0	Hydrophobic	false
N7	ND2	ASN- 272	2.99	154.01	H-Bond (Protein Donor)	false
N6	OD1	ASN- 272	3.03	143.06	H-Bond (Ligand Donor)	false
N6	O	PRO- 315	2.93	163.18	H-Bond (Ligand Donor)	false
N1	N	CYS- 317	3.04	174.73	H-Bond (Protein Donor)	false
O1G	MG	MG- 402	2.16	0	Metal Acceptor	false
O1B	MG	MG- 402	2.23	0	Metal Acceptor	false