scPDB - 2qiq entry

Protein Data Bank Entry:

PDB ID : 2qiq

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2007-07-05

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:	/

Chains:

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

Ligand binding site composition:

B-Factor:	49.282
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.875	573.750

% Hydrophobic	% Polar
35.29	64.71
According to VolSite

Ligand :

HET Code:	CYV
Formula:	C32H54N4O9
Molecular weight:	638.793 g/mol
DrugBank ID:	-
Buried Surface Area:	52.14 %
Polar Surface area:	189.22 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	5
Rings:	1
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	21

Mass center Coordinates

X	Y	Z
17.2855	-39.3249	22.4499

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
C9	CG2	THR- 25	4.09	0	Hydrophobic	false
C26	CB	HIS- 41	4.28	0	Hydrophobic	false
C27	CB	HIS- 41	3.76	0	Hydrophobic	false
C27	CB	CYS- 44	4.38	0	Hydrophobic	false
C27	CG	MET- 49	4.2	0	Hydrophobic	false
O8	N	CYS- 145	3.48	142.1	H-Bond (Protein Donor)	false
C19	SG	CYS- 145	3.42	0	Hydrophobic	false
C5	SG	CYS- 145	3.21	0	Hydrophobic	false
O18	NE2	HIS- 163	2.72	159.55	H-Bond (Protein Donor)	false
N20	O	HIS- 164	3.14	168.7	H-Bond (Ligand Donor)	false
C40	CE	MET- 165	4.04	0	Hydrophobic	false
C22	CB	MET- 165	4.2	0	Hydrophobic	false
N36	O	GLU- 166	3.02	162.81	H-Bond (Ligand Donor)	false
N16	OE2	GLU- 166	2.72	153.58	H-Bond (Ligand Donor)	false
O31	N	GLU- 166	3.07	162.6	H-Bond (Protein Donor)	false
C13	CB	GLU- 166	4.14	0	Hydrophobic	false
C40	CD2	LEU- 167	3.91	0	Hydrophobic	false
C29	CG	GLN- 189	3.81	0	Hydrophobic	false
C26	CG	GLN- 189	4.17	0	Hydrophobic	false
N41	O	THR- 190	3.4	162.27	H-Bond (Ligand Donor)	false
C40	CG	GLN- 192	3.71	0	Hydrophobic	false
O45	NE2	GLN- 192	3.01	158.83	H-Bond (Protein Donor)	false