scPDB - 2oye entry

Protein Data Bank Entry:

PDB ID : 2oye

Resolution :2.850 Å

Experimental Method : X-ray

Deposition Date : 2007-02-21

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:	56.692
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.695	1198.125

% Hydrophobic	% Polar
60.28	39.72
According to VolSite

Ligand :

HET Code:	IM8
Formula:	C23H25ClN2O4
Molecular weight:	428.909 g/mol
DrugBank ID:	DB07981
Buried Surface Area:	69.76 %
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
251.281	108.483	-39.5706

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
C22	CD1	LEU- 93	3.21	0	Hydrophobic	false
C21	CG1	VAL- 116	4.19	0	Hydrophobic	false
C22	CG2	VAL- 116	4.04	0	Hydrophobic	false
C20	CD	ARG- 120	4.04	0	Hydrophobic	false
C16	CG1	VAL- 349	3.77	0	Hydrophobic	false
C	CG1	VAL- 349	4.12	0	Hydrophobic	false
C4	CG	LEU- 352	4.06	0	Hydrophobic	false
C5	CD2	LEU- 352	3.54	0	Hydrophobic	false
C15	CD2	LEU- 352	3.99	0	Hydrophobic	false
C2	CB	SER- 353	3.8	0	Hydrophobic	false
C17	CE1	TYR- 355	3.6	0	Hydrophobic	false
C22	CE1	TYR- 355	3.5	0	Hydrophobic	false
N2	OH	TYR- 355	2.82	145.29	H-Bond (Ligand Donor)	false
CL	CD2	LEU- 384	3.4	0	Hydrophobic	false
CL	CZ2	TRP- 387	3.59	0	Hydrophobic	false
C14	CZ2	TRP- 387	3.43	0	Hydrophobic	false
C6	CE2	PHE- 518	4.39	0	Hydrophobic	false
CL	SD	MET- 522	4.25	0	Hydrophobic	false
C6	CD1	ILE- 523	3.81	0	Hydrophobic	false
C3	CG2	ILE- 523	3.43	0	Hydrophobic	false
O3	OE1	GLU- 524	2.89	175.42	H-Bond (Ligand Donor)	false
C11	CB	ALA- 527	4.12	0	Hydrophobic	false
C16	CB	ALA- 527	3.57	0	Hydrophobic	false
C15	CB	SER- 530	4	0	Hydrophobic	false
C16	CG	LEU- 531	3.77	0	Hydrophobic	false