scPDB - 1ht8 entry

Protein Data Bank Entry:

PDB ID : 1ht8

Resolution :2.690 Å

Experimental Method : X-ray

Deposition Date : 2000-12-29

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
B	100 %

Ligand binding site composition:

B-Factor:	22.093
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.174	2608.875

% Hydrophobic	% Polar
45.02	54.98
According to VolSite

Ligand :

HET Code:	34C
Formula:	C11H12ClO3
Molecular weight:	227.664 g/mol
DrugBank ID:	DB02773
Buried Surface Area:	66.47 %
Polar Surface area:	49.36 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
26.4123	33.4831	201.084

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
O2	CZ	ARG- 120	3.62	0	Ionic (Protein Cationic)	false
O3	CZ	ARG- 120	3.69	0	Ionic (Protein Cationic)	false
O2	NE	ARG- 120	2.78	177.26	H-Bond (Protein Donor)	false
O3	NH2	ARG- 120	2.93	168.5	H-Bond (Protein Donor)	false
C4	CG1	VAL- 349	3.73	0	Hydrophobic	false
CL1	CB	LEU- 352	4	0	Hydrophobic	false
C9	CD1	LEU- 352	4.34	0	Hydrophobic	false
C2	CB	SER- 353	3.79	0	Hydrophobic	false
C7	CE1	TYR- 355	3.7	0	Hydrophobic	false
O3	OH	TYR- 355	2.73	156.26	H-Bond (Protein Donor)	false
CL1	CZ	PHE- 518	3.82	0	Hydrophobic	false
CL1	CG1	ILE- 523	3.52	0	Hydrophobic	false
C2	CG2	ILE- 523	4.04	0	Hydrophobic	false
C4	CB	ALA- 527	3.59	0	Hydrophobic	false
C5	CB	SER- 530	4.44	0	Hydrophobic	false
C9	CB	SER- 530	4.16	0	Hydrophobic	false