scPDB - 4m11 entry

Protein Data Bank Entry:

PDB ID : 4m11

Resolution :2.450 Å

Experimental Method : X-ray

Deposition Date : 2013-08-02

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
B	100 %

Ligand binding site composition:

B-Factor:	34.386
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.325	823.500

% Hydrophobic	% Polar
59.43	40.57
According to VolSite

Ligand :

HET Code:	MXM
Formula:	C14H13N3O4S2
Molecular weight:	351.401 g/mol
DrugBank ID:	DB00814
Buried Surface Area:	68.3 %
Polar Surface area:	136.22 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
8.52613	52.9204	72.248

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
CAM	CE	MET- 113	3.7	0	Hydrophobic	false
CAF	CG2	VAL- 116	4.39	0	Hydrophobic	false
CAM	CD1	LEU- 117	3.44	0	Hydrophobic	false
CAI	CG1	ILE- 345	3.68	0	Hydrophobic	false
CAA	CG1	VAL- 349	4.46	0	Hydrophobic	false
CAO	CG1	VAL- 349	3.47	0	Hydrophobic	false
SAT	CD1	LEU- 352	4.11	0	Hydrophobic	false
CAO	CE2	TYR- 355	4.13	0	Hydrophobic	false
CAO	CD1	LEU- 359	3.81	0	Hydrophobic	false
CAW	CZ2	TRP- 387	3.31	0	Hydrophobic	false
CAW	CE2	PHE- 518	3.73	0	Hydrophobic	false
CAW	CG	MET- 522	3.87	0	Hydrophobic	false
SAT	CB	SER- 530	4.36	0	Hydrophobic	false
CAA	CB	LEU- 531	4.32	0	Hydrophobic	false
CAM	CD1	LEU- 531	3.52	0	Hydrophobic	false
CAD	CD2	LEU- 534	3.77	0	Hydrophobic	false
OAQ	O	HOH- 813	2.73	180	H-Bond (Protein Donor)	false