scPDB - 3oee entry

Protein Data Bank Entry:

PDB ID : 3oee

Resolution :2.740 Å

Experimental Method : X-ray

Deposition Date : 2010-08-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	ATP synthase subunit alpha, mitochondrial	ATP synthase subunit beta, mitochondrial
ID:	ATPA_YEAST	ATPB_YEAST
AC:	P07251	P00830
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	/	3.6.3.14

Chains:

Chain Name:	Percentage of Residues within binding site
C	74 %
F	26 %

Ligand binding site composition:

B-Factor:	70.428
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.394	2136.375

% Hydrophobic	% Polar
36.65	63.35
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	54 %
Polar Surface area:	322.68 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
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
29.1769	15.9454	21.5979

Binding mode :

What is Poseview ?

2D View
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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
O1G	N	GLN- 174	3.03	167.95	H-Bond (Protein Donor)	false
O3G	NE2	GLN- 174	2.87	157	H-Bond (Protein Donor)	false
O1B	N	THR- 175	2.87	161.75	H-Bond (Protein Donor)	false
O1B	N	GLY- 176	3.27	148.75	H-Bond (Protein Donor)	false
O3A	N	GLY- 176	2.81	132.13	H-Bond (Protein Donor)	false
O1G	NZ	LYS- 177	3.74	0	Ionic (Protein Cationic)	false
O1B	NZ	LYS- 177	2.75	0	Ionic (Protein Cationic)	false
O1B	NZ	LYS- 177	2.75	167	H-Bond (Protein Donor)	false
O1B	N	LYS- 177	3.35	141.61	H-Bond (Protein Donor)	false
O2B	N	THR- 178	3.16	150.03	H-Bond (Protein Donor)	false
O1A	N	ALA- 179	2.79	140.76	H-Bond (Protein Donor)	false
C1'	CZ	PHE- 359	4.29	0	Hydrophobic	false
N6	O	GLN- 432	2.89	163.51	H-Bond (Ligand Donor)	false
O2'	OE1	GLN- 434	2.78	159.16	H-Bond (Ligand Donor)	false
O2G	MG	MG- 700	2.17	0	Metal Acceptor	false
O2B	MG	MG- 700	2.18	0	Metal Acceptor	false