scPDB - 5ikq entry

Protein Data Bank Entry:

PDB ID : 5ikq

Resolution :2.410 Å

Experimental Method : X-ray

Deposition Date : 2016-03-03

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_HUMAN
AC:	P35354
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.14.99.1

Chains:

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

Ligand binding site composition:

B-Factor:	37.138
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.719	729.000

% Hydrophobic	% Polar
66.20	33.80
According to VolSite

Ligand :

HET Code:	JMS
Formula:	C14H10Cl2NO2
Molecular weight:	295.141 g/mol
DrugBank ID:	DB00939
Buried Surface Area:	70.52 %
Polar Surface area:	52.16 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
22.0284	51.7136	17.7046

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
C7B	CG1	VAL- 116	3.96	0	Hydrophobic	false
CL1	CG1	VAL- 349	3.8	0	Hydrophobic	false
C2B	CG1	VAL- 349	3.47	0	Hydrophobic	false
CL2	CG	LEU- 352	3.46	0	Hydrophobic	false
C1	CD2	LEU- 352	4.13	0	Hydrophobic	false
C5B	CB	SER- 353	3.54	0	Hydrophobic	false
C5	CD2	LEU- 384	4.27	0	Hydrophobic	false
OH	OH	TYR- 385	2.62	156.68	H-Bond (Protein Donor)	false
CL2	CG2	VAL- 523	4.33	0	Hydrophobic	false
C5B	CG1	VAL- 523	3.91	0	Hydrophobic	false
C3	CB	ALA- 527	4.33	0	Hydrophobic	false
CL1	CB	ALA- 527	3.64	0	Hydrophobic	false
C3B	CB	ALA- 527	3.54	0	Hydrophobic	false
OXT	OG	SER- 530	2.56	158.62	H-Bond (Protein Donor)	false
C1	CB	SER- 530	4	0	Hydrophobic	false
CL1	CB	SER- 530	4.26	0	Hydrophobic	false
CL1	CG	LEU- 531	3.52	0	Hydrophobic	false
C7B	CD1	LEU- 531	3.97	0	Hydrophobic	false