scPDB - 2ck3 entry

Protein Data Bank Entry:

PDB ID : 2ck3

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2006-04-10

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_BOVIN	ATPB_BOVIN
AC:	P19483	P00829
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	/	3.6.3.14

Chains:

Chain Name:	Percentage of Residues within binding site
A	70 %
D	30 %

Ligand binding site composition:

B-Factor:	18.159
Number of residues:	44
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	7
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.399	880.875

% Hydrophobic	% Polar
31.80	68.20
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	55.48 %
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
94.2556	37.844	89.9187

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
O1G	NE2	GLN- 172	2.8	151.54	H-Bond (Protein Donor)	false
O3G	N	GLN- 172	2.92	152.34	H-Bond (Protein Donor)	false
O1B	N	THR- 173	3.2	135.79	H-Bond (Protein Donor)	false
O1B	N	GLY- 174	3.31	145.25	H-Bond (Protein Donor)	false
O3A	N	GLY- 174	2.91	124.1	H-Bond (Protein Donor)	false
O1B	N	LYS- 175	3.17	163.86	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 175	2.79	154.44	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 175	2.79	0	Ionic (Protein Cationic)	false
O2B	N	THR- 176	2.97	169.93	H-Bond (Protein Donor)	false
O2A	N	SER- 177	2.84	136.81	H-Bond (Protein Donor)	false
O2A	OG	SER- 177	2.52	142.13	H-Bond (Protein Donor)	false
C4'	CZ	PHE- 357	4.26	0	Hydrophobic	false
C1'	CZ	PHE- 357	3.98	0	Hydrophobic	false
N6	O	GLN- 430	2.96	171.06	H-Bond (Ligand Donor)	false
O2'	OE1	GLN- 432	2.82	170.62	H-Bond (Ligand Donor)	false
O2G	MG	MG- 601	2.07	0	Metal Acceptor	false
O2B	MG	MG- 601	2.02	0	Metal Acceptor	false
O3G	O	HOH- 2266	2.69	166.79	H-Bond (Protein Donor)	false
N3	O	HOH- 2307	2.76	160.69	H-Bond (Protein Donor)	false