scPDB - 6cox entry

Protein Data Bank Entry:

PDB ID : 6cox

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 1996-12-18

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 2
ID:	PGH2_MOUSE
AC:	Q05769
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	1.14.99.1

Chains:

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

Ligand binding site composition:

B-Factor:	18.629
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.714	698.625

% Hydrophobic	% Polar
72.95	27.05
According to VolSite

Ligand :

HET Code:	S58
Formula:	C16H11BrF3N3O2S
Molecular weight:	446.242 g/mol
DrugBank ID:	DB03477
Buried Surface Area:	78.82 %
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
23.6651	23.3126	47.8265

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
F3	CG2	VAL- 116	3.85	0	Hydrophobic	false
N3	OE1	GLN- 192	3.01	163.58	H-Bond (Ligand Donor)	false
C12	CG1	VAL- 349	4.24	0	Hydrophobic	false
F2	CB	VAL- 349	4.34	0	Hydrophobic	false
C4	CG1	VAL- 349	3.64	0	Hydrophobic	false
N3	O	LEU- 352	3.13	121	H-Bond (Ligand Donor)	false
C9	CG	LEU- 352	4.21	0	Hydrophobic	false
C13	CD2	LEU- 352	3.92	0	Hydrophobic	false
N3	O	SER- 353	3.23	125.37	H-Bond (Ligand Donor)	false
C6	CB	SER- 353	3.51	0	Hydrophobic	false
F1	CE2	TYR- 355	3.56	0	Hydrophobic	false
F1	CD2	LEU- 359	3.28	0	Hydrophobic	false
F2	CD1	LEU- 359	3.33	0	Hydrophobic	false
BR1	CE1	PHE- 381	4.23	0	Hydrophobic	false
BR1	CD1	LEU- 384	3.89	0	Hydrophobic	false
BR1	CD2	TYR- 385	3.71	0	Hydrophobic	false
BR1	CZ2	TRP- 387	3.69	0	Hydrophobic	false
C16	CG1	VAL- 523	4.18	0	Hydrophobic	false
C8	CG2	VAL- 523	3.73	0	Hydrophobic	false
C6	CG1	VAL- 523	3.53	0	Hydrophobic	false
C16	CB	ALA- 527	3.73	0	Hydrophobic	false
C13	CB	SER- 530	3.95	0	Hydrophobic	false
F2	CD2	LEU- 531	3.57	0	Hydrophobic	false
F3	CD1	LEU- 531	3.74	0	Hydrophobic	false