scPDB - 4xou entry

Protein Data Bank Entry:

PDB ID : 4xou

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2015-01-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
ID:	AT2A1_RABIT
AC:	P04191
Organism:	Oryctolagus cuniculus
Reign:	Eukaryota
TaxID:	9986
EC Number:	3.6.3.8

Chains:

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

Ligand binding site composition:

B-Factor:	84.973
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
0.634	1778.625

% Hydrophobic	% Polar
43.45	56.55
According to VolSite

Ligand :

HET Code:	ACP
Formula:	C11H14N5O12P3
Molecular weight:	501.176 g/mol
DrugBank ID:	DB03909
Buried Surface Area:	81.38 %
Polar Surface area:	310.64 Å2

Number of
H-Bond Acceptors:	16
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
-16.8081	38.2814	9.45223

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
O1G	OG1	THR- 353	2.92	143.06	H-Bond (Protein Donor)	false
O1G	N	THR- 353	3.47	149.53	H-Bond (Protein Donor)	false
C3B	CB	THR- 353	4.27	0	Hydrophobic	false
N6	OE2	GLU- 442	2.92	142.62	H-Bond (Ligand Donor)	false
C1'	CE1	PHE- 487	3.87	0	Hydrophobic	false
C5'	CZ	PHE- 487	3.91	0	Hydrophobic	false
O2A	CZ	ARG- 489	3.86	0	Ionic (Protein Cationic)	false
O2A	NE	ARG- 489	3.03	133.75	H-Bond (Protein Donor)	false
C5'	CG	LYS- 492	3.9	0	Hydrophobic	false
C4'	CB	LYS- 492	4.2	0	Hydrophobic	false
C4'	CB	ALA- 517	4.23	0	Hydrophobic	false
O1B	CZ	ARG- 560	3.63	0	Ionic (Protein Cationic)	false
O2B	CZ	ARG- 560	3.76	0	Ionic (Protein Cationic)	false
O1B	NH2	ARG- 560	2.77	174.41	H-Bond (Protein Donor)	false
O2G	N	GLY- 626	3.49	144.15	H-Bond (Protein Donor)	false
O3'	NH1	ARG- 678	2.65	136.01	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 684	2.74	153.17	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 684	2.74	0	Ionic (Protein Cationic)	false
O2G	ND2	ASN- 706	2.6	130.3	H-Bond (Protein Donor)	false
O3G	CA	CA- 1005	2.22	0	Metal Acceptor	false