scPDB - 2op9 entry

Protein Data Bank Entry:

PDB ID : 2op9

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2007-01-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Orf1ab polyprotein
ID:	Q6T1E9_CVHSA
AC:	Q6T1E9
Organism:	SARS coronavirus CUHK-L2
Reign:	Viruses
TaxID:	260550
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	47.784
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.985	540.000

% Hydrophobic	% Polar
38.13	61.88
According to VolSite

Ligand :

HET Code:	WR1
Formula:	C22H26N2O5
Molecular weight:	398.452 g/mol
DrugBank ID:	DB08732
Buried Surface Area:	53.69 %
Polar Surface area:	104.73 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-5.83597	29.3226	72.7102

Binding mode :

What is Poseview ?

2D View
3D View

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
C5	CG2	THR- 25	4.46	0	Hydrophobic	false
C5	CD2	LEU- 27	4.03	0	Hydrophobic	false
N1	NE2	HIS- 41	3.31	155.99	H-Bond (Ligand Donor)	false
C10	CE	MET- 49	3.3	0	Hydrophobic	false
O1	O	LEU- 141	3.35	133.58	H-Bond (Ligand Donor)	false
O2	N	GLY- 143	3.05	125.6	H-Bond (Protein Donor)	false
C5	SG	CYS- 145	3.7	0	Hydrophobic	false
C2	CB	CYS- 145	4.19	0	Hydrophobic	false
C1	SG	CYS- 145	3.32	0	Hydrophobic	false
O2	N	CYS- 145	3.24	156.55	H-Bond (Protein Donor)	false
C14	CB	MET- 165	3.82	0	Hydrophobic	false
C13	SD	MET- 165	3.42	0	Hydrophobic	false
O4	N	GLU- 166	2.96	171.64	H-Bond (Protein Donor)	false
C18	CB	GLU- 166	3.6	0	Hydrophobic	false
C18	CB	GLU- 166	3.6	0	Hydrophobic	false
C13	CB	ASP- 187	4.21	0	Hydrophobic	false