scPDB - 4bew entry

Protein Data Bank Entry:

PDB ID : 4bew

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2013-03-12

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:	99.999
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MN

Cavity properties

Ligandability	Volume (Å3)
0.327	2301.750

% Hydrophobic	% Polar
50.15	49.85
According to VolSite

Ligand :

HET Code:	CZA
Formula:	C20H20N2O3
Molecular weight:	336.384 g/mol
DrugBank ID:	DB07604
Buried Surface Area:	69.8 %
Polar Surface area:	77.42 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	5
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
38.9673	58.718	12.5444

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
C1	CB	GLN- 56	4.24	0	Hydrophobic	false
C1	CE1	PHE- 57	4.13	0	Hydrophobic	false
C10	CD1	LEU- 61	4	0	Hydrophobic	false
C8	CD1	LEU- 61	3.54	0	Hydrophobic	false
C14	CD1	LEU- 61	4.1	0	Hydrophobic	false
C1	CG1	VAL- 62	3.72	0	Hydrophobic	false
C7	CG2	VAL- 62	3.65	0	Hydrophobic	false
C10	CG2	VAL- 62	4.36	0	Hydrophobic	false
C10	CD2	LEU- 65	3.75	0	Hydrophobic	false
C11	CD2	LEU- 65	4.47	0	Hydrophobic	false
C1	CB	ASN- 101	4.12	0	Hydrophobic	false
O3	ND2	ASN- 101	3.42	162.67	H-Bond (Protein Donor)	false
C1	CB	ALA- 102	3.98	0	Hydrophobic	false
C18	CB	LEU- 253	4.14	0	Hydrophobic	false
C10	CG2	ILE- 307	3.57	0	Hydrophobic	false
C11	CG2	ILE- 307	3.91	0	Hydrophobic	false
C8	CG2	ILE- 307	4.04	0	Hydrophobic	false
C20	CG	PRO- 308	4.22	0	Hydrophobic	false
C11	CB	GLU- 309	3.99	0	Hydrophobic	false
C20	CD1	LEU- 311	3.46	0	Hydrophobic	false
C12	CG	PRO- 312	3.94	0	Hydrophobic	false
C11	CG	PRO- 312	4.01	0	Hydrophobic	false
O2	MN	MN- 1006	2.02	0	Metal Acceptor	false
O1	MN	MN- 1006	2.19	0	Metal Acceptor	false