scPDB - 2rs1 entry

Protein Data Bank Entry:

PDB ID : 2rs1

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 1988-10-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Genome polyprotein
ID:	POLG_HRV14
AC:	P03303
Organism:	Human rhinovirus 14
Reign:	Viruses
TaxID:	12131
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
1	94 %
3	6 %

Ligand binding site composition:

B-Factor:	1.000
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.790	550.125

% Hydrophobic	% Polar
68.10	31.90
According to VolSite

Ligand :

HET Code:	W84
Formula:	C21H28N2O3
Molecular weight:	356.459 g/mol
DrugBank ID:	-
Buried Surface Area:	67.93 %
Polar Surface area:	56.85 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
41.4319	1.67519	124.183

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
C1C	CD1	ILE- 104	4.38	0	Hydrophobic	false
C4C	CD1	ILE- 104	3.93	0	Hydrophobic	false
C5C	CG2	ILE- 104	3.75	0	Hydrophobic	false
C3B	CB	LEU- 106	3.93	0	Hydrophobic	false
C6B	CD2	LEU- 106	3.91	0	Hydrophobic	false
C5B	CD2	LEU- 106	3.55	0	Hydrophobic	false
C5A	CD1	LEU- 116	4.38	0	Hydrophobic	false
C5A	CG1	VAL- 122	4.33	0	Hydrophobic	false
C3C	CE1	TYR- 128	3.86	0	Hydrophobic	false
C5C	CZ	TYR- 128	4.34	0	Hydrophobic	false
C1C	CG	TYR- 152	3.97	0	Hydrophobic	false
C2C	CD1	TYR- 152	4.01	0	Hydrophobic	false
C4C	CZ	TYR- 152	3.8	0	Hydrophobic	false
C31	CG2	VAL- 176	3.28	0	Hydrophobic	false
C31	CZ	PHE- 186	4.32	0	Hydrophobic	false
C1C	CE2	PHE- 186	4.11	0	Hydrophobic	false
C4C	CG1	VAL- 188	4.09	0	Hydrophobic	false
C2C	CG2	VAL- 188	3.21	0	Hydrophobic	false
C6C	CG2	VAL- 191	3.21	0	Hydrophobic	false
CM1	SG	CYS- 199	4.21	0	Hydrophobic	false
C5A	SG	CYS- 199	4.01	0	Hydrophobic	false
C6C	CG	MET- 221	3.68	0	Hydrophobic	false
C2B	CE	MET- 221	3.45	0	Hydrophobic	false
C1C	SD	MET- 224	4.32	0	Hydrophobic	false
N3A	O	HOH- 501	3.12	179.96	H-Bond (Protein Donor)	false