scPDB - 2oyu entry

Protein Data Bank Entry:

PDB ID : 2oyu

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2007-02-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Prostaglandin G/H synthase 1
ID:	PGH1_SHEEP
AC:	P05979
Organism:	Ovis aries
Reign:	Eukaryota
TaxID:	9940
EC Number:	1.14.99.1

Chains:

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

Ligand binding site composition:

B-Factor:	50.142
Number of residues:	41
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.665	1225.125

% Hydrophobic	% Polar
67.22	32.78
According to VolSite

Ligand :

HET Code:	IMS
Formula:	C23H25ClN2O4
Molecular weight:	428.909 g/mol
DrugBank ID:	DB07984
Buried Surface Area:	74.49 %
Polar Surface area:	80.56 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
20.0639	49.311	11.7421

Binding mode :

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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
C13	CE	MET- 113	4.39	0	Hydrophobic	false
CL	SD	MET- 113	3.29	0	Hydrophobic	false
C12	CB	VAL- 116	4.49	0	Hydrophobic	false
C11	CG1	VAL- 116	3.56	0	Hydrophobic	false
C13	CG1	VAL- 116	3.87	0	Hydrophobic	false
O3	OE1	GLN- 192	3.41	170.65	H-Bond (Ligand Donor)	false
C	CG1	VAL- 349	3.98	0	Hydrophobic	false
C15	CG1	VAL- 349	3.37	0	Hydrophobic	false
N2	O	LEU- 352	2.85	121.51	H-Bond (Ligand Donor)	false
C17	CG	LEU- 352	4.05	0	Hydrophobic	false
C2	CD2	LEU- 352	3.4	0	Hydrophobic	false
C17	CB	SER- 353	3.89	0	Hydrophobic	false
C15	CB	SER- 353	4.31	0	Hydrophobic	false
C16	CE1	TYR- 355	3.38	0	Hydrophobic	false
C15	CD1	LEU- 359	4.11	0	Hydrophobic	false
C14	CG	LEU- 359	3.66	0	Hydrophobic	false
C13	CD2	LEU- 359	3.55	0	Hydrophobic	false
CL	CB	LEU- 359	3.35	0	Hydrophobic	false
C6	CD2	LEU- 384	4.38	0	Hydrophobic	false
C6	CZ2	TRP- 387	3.68	0	Hydrophobic	false
C21	CB	SER- 516	3.43	0	Hydrophobic	false
C21	CG2	ILE- 517	3.8	0	Hydrophobic	false
C17	CE2	PHE- 518	3.63	0	Hydrophobic	false
C22	CD2	PHE- 518	3.65	0	Hydrophobic	false
C22	CD1	ILE- 523	3.34	0	Hydrophobic	false
C17	CG2	ILE- 523	4.46	0	Hydrophobic	false
C1	CG2	ILE- 523	4.48	0	Hydrophobic	false
C16	CG2	ILE- 523	4.21	0	Hydrophobic	false
C5	CB	ALA- 527	3.47	0	Hydrophobic	false
C4	CB	SER- 530	3.62	0	Hydrophobic	false
C11	CD1	LEU- 531	3.45	0	Hydrophobic	false
C12	CD2	LEU- 531	3.52	0	Hydrophobic	false