scPDB - 3e9s entry

Protein Data Bank Entry:

PDB ID : 3e9s

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2008-08-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Replicase polyprotein 1ab
ID:	R1AB_CVHSA
AC:	P0C6X7
Organism:	Human SARS coronavirus
Reign:	Viruses
TaxID:	227859
EC Number:	3.4.22

Chains:

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

Ligand binding site composition:

B-Factor:	42.687
Number of residues:	25
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.201	246.375

% Hydrophobic	% Polar
60.27	39.73
According to VolSite

Ligand :

HET Code:	TTT
Formula:	C20H20N2O
Molecular weight:	304.386 g/mol
DrugBank ID:	DB08656
Buried Surface Area:	55.84 %
Polar Surface area:	55.12 Å2

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

Mass center Coordinates

X	Y	Z
-31.0613	21.8543	30.3307

Binding mode :

What is Poseview ?

2D View
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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
C16	CD1	LEU- 163	4.12	0	Hydrophobic	false
N2	OD2	ASP- 165	3.03	175.76	H-Bond (Ligand Donor)	false
C13	CB	ASP- 165	3.83	0	Hydrophobic	false
C9	CG	PRO- 248	4.28	0	Hydrophobic	false
C12	CB	PRO- 248	3.8	0	Hydrophobic	false
C01	CG	PRO- 249	4.3	0	Hydrophobic	false
C8	CG	PRO- 249	3.99	0	Hydrophobic	false
C14	CG	PRO- 249	3.75	0	Hydrophobic	false
C16	CE2	TYR- 265	3.67	0	Hydrophobic	false
C01	CG	TYR- 265	4.05	0	Hydrophobic	false
C20	CB	TYR- 269	4.33	0	Hydrophobic	false
O7	N	GLN- 270	2.75	174.58	H-Bond (Protein Donor)	false
C19	CG	GLN- 270	3.46	0	Hydrophobic	false
C16	CE1	TYR- 274	4.2	0	Hydrophobic	false
C01	CZ	TYR- 274	4.13	0	Hydrophobic	false
C01	CG2	THR- 302	3.54	0	Hydrophobic	false