scPDB - 3kk6 entry

Protein Data Bank Entry:

PDB ID : 3kk6

Resolution :2.750 Å

Experimental Method : X-ray

Deposition Date : 2009-11-04

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
A	100 %

Ligand binding site composition:

B-Factor:	81.516
Number of residues:	41
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.714	1140.750

% Hydrophobic	% Polar
68.93	31.07
According to VolSite

Ligand :

HET Code:	CEL
Formula:	C17H14F3N3O2S
Molecular weight:	381.372 g/mol
DrugBank ID:	DB00482
Buried Surface Area:	72.68 %
Polar Surface area:	86.36 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-32.211	42.7081	-5.45173

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
F2	CB	VAL- 116	4.25	0	Hydrophobic	false
C4	CG1	VAL- 116	4	0	Hydrophobic	false
C10	CG1	VAL- 349	3.93	0	Hydrophobic	false
F3	CG1	VAL- 349	3.5	0	Hydrophobic	false
C14	CG	LEU- 352	3.49	0	Hydrophobic	false
C9	CD2	LEU- 352	3.55	0	Hydrophobic	false
C12	CB	SER- 353	3.56	0	Hydrophobic	false
F1	CD2	TYR- 355	4	0	Hydrophobic	false
F1	CD1	LEU- 359	3.73	0	Hydrophobic	false
F3	CD2	LEU- 359	3.5	0	Hydrophobic	false
C11	CE2	TYR- 385	4.44	0	Hydrophobic	false
C11	CZ2	TRP- 387	3.62	0	Hydrophobic	false
O1	OG	SER- 516	3.44	159.22	H-Bond (Protein Donor)	false
C15	CG1	ILE- 523	4	0	Hydrophobic	false
C6	CG2	ILE- 523	4.26	0	Hydrophobic	false
C17	CG2	ILE- 523	3.25	0	Hydrophobic	false
C6	CB	ALA- 527	3.75	0	Hydrophobic	false
C9	CB	SER- 530	4.14	0	Hydrophobic	false
F3	CD2	LEU- 531	4.02	0	Hydrophobic	false
F2	CD1	LEU- 531	3.86	0	Hydrophobic	false