scPDB - 3ntg entry

Protein Data Bank Entry:

PDB ID : 3ntg

Resolution :2.190 Å

Experimental Method : X-ray

Deposition Date : 2010-07-04

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 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
D	100 %

Ligand binding site composition:

B-Factor:	41.354
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.214	941.625

% Hydrophobic	% Polar
65.59	34.41
According to VolSite

Ligand :

HET Code:	D72
Formula:	C15H12Cl2F3O4
Molecular weight:	384.155 g/mol
DrugBank ID:	-
Buried Surface Area:	66.75 %
Polar Surface area:	58.59 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	2
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
57.9993	45.5056	78.0362

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
F21	CG1	VAL- 102	4.17	0	Hydrophobic	false
O15	CZ	ARG- 106	3.91	0	Ionic (Protein Cationic)	false
O16	CZ	ARG- 106	3.87	0	Ionic (Protein Cationic)	false
O15	NH1	ARG- 106	2.92	124.94	H-Bond (Protein Donor)	false
F22	CG1	VAL- 335	3.5	0	Hydrophobic	false
C2	CG1	VAL- 335	3.57	0	Hydrophobic	false
CL8	CB	LEU- 338	4.06	0	Hydrophobic	false
C18	CD2	LEU- 338	4.24	0	Hydrophobic	false
F22	CB	SER- 339	4.01	0	Hydrophobic	false
C1	CB	SER- 339	3.99	0	Hydrophobic	false
O16	OH	TYR- 341	2.63	168.22	H-Bond (Protein Donor)	false
F21	CE2	TYR- 341	3.84	0	Hydrophobic	false
F21	CD2	LEU- 345	3.44	0	Hydrophobic	false
F22	CD1	LEU- 345	3.37	0	Hydrophobic	false
C20	CE1	PHE- 367	4.18	0	Hydrophobic	false
C20	CE1	TYR- 371	3.73	0	Hydrophobic	false
C19	CZ2	TRP- 373	3.63	0	Hydrophobic	false
C18	CH2	TRP- 373	3.91	0	Hydrophobic	false
CL8	CD2	PHE- 504	4.09	0	Hydrophobic	false
C19	CE2	PHE- 504	3.67	0	Hydrophobic	false
CL8	CG2	VAL- 509	4.03	0	Hydrophobic	false
C1	CG1	VAL- 509	3.55	0	Hydrophobic	false
C13	CB	ALA- 513	4.08	0	Hydrophobic	false
C6	CB	ALA- 513	3.27	0	Hydrophobic	false
C17	CB	SER- 516	4.23	0	Hydrophobic	false
C20	CB	SER- 516	4.07	0	Hydrophobic	false
CL24	CB	SER- 516	3.8	0	Hydrophobic	false
CL24	CG	LEU- 517	3.97	0	Hydrophobic	false
F23	CD1	LEU- 517	3.7	0	Hydrophobic	false