scPDB - 2w98 entry

Protein Data Bank Entry:

PDB ID : 2w98

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2009-01-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Prostaglandin reductase 2
ID:	PTGR2_HUMAN
AC:	Q8N8N7
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.3.1.48

Chains:

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

Ligand binding site composition:

B-Factor:	8.656
Number of residues:	28
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	3
Water Molecules:	1
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.163	1535.625

% Hydrophobic	% Polar
58.68	41.32
According to VolSite

Ligand :

HET Code:	P1Z
Formula:	C19H19N2O2
Molecular weight:	307.366 g/mol
DrugBank ID:	DB00812
Buried Surface Area:	61.73 %
Polar Surface area:	47.51 Å2

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

Mass center Coordinates

X	Y	Z
43.9006	-11.9013	13.7725

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
C13	CB	TYR- 51	4.15	0	Hydrophobic	false
C7	CB	TYR- 51	4.12	0	Hydrophobic	false
C20	CB	TYR- 51	4.02	0	Hydrophobic	false
C4	CB	TYR- 51	4.33	0	Hydrophobic	false
C7	CD2	TYR- 51	3.46	0	Hydrophobic	false
C15	CG1	ILE- 65	3.46	0	Hydrophobic	false
C16	CD1	ILE- 65	4.05	0	Hydrophobic	false
C14	CD1	ILE- 65	3.66	0	Hydrophobic	false
C9	CB	MET- 135	4	0	Hydrophobic	false
C10	CE	MET- 135	4.39	0	Hydrophobic	false
C19	CZ	TYR- 259	4.16	0	Hydrophobic	false
C20	CZ	TYR- 259	3.77	0	Hydrophobic	false
C19	CZ	TYR- 265	3.64	0	Hydrophobic	false
C11	CD1	LEU- 288	4.34	0	Hydrophobic	false
C17	CD1	LEU- 288	3.37	0	Hydrophobic	false
C10	CG1	VAL- 289	3.69	0	Hydrophobic	false
C10	CG	LEU- 290	4.24	0	Hydrophobic	false
C16	CD1	LEU- 290	3.87	0	Hydrophobic	false
O5	O2D	NAP- 1355	2.71	165.31	H-Bond (Protein Donor)	false
C4	C3N	NAP- 1355	4.21	0	Hydrophobic	false