scPDB - 3cl2 entry

Protein Data Bank Entry:

PDB ID : 3cl2

Resolution :2.540 Å

Experimental Method : X-ray

Deposition Date : 2008-03-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Neuraminidase
ID:	Q6DPL2_9INFA
AC:	Q6DPL2
Organism:	Influenza A virus )
Reign:	Viruses
TaxID:	284218
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	15.624
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.193	661.500

% Hydrophobic	% Polar
42.86	57.14
According to VolSite

Ligand :

HET Code:	G39
Formula:	C14H24N2O4
Molecular weight:	284.351 g/mol
DrugBank ID:	DB02600
Buried Surface Area:	70.41 %
Polar Surface area:	106.1 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	1
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-174.131	-6.73715	46.7674

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
O1B	CZ	ARG- 118	3.76	0	Ionic (Protein Cationic)	false
O1B	NH2	ARG- 118	3.16	157.42	H-Bond (Protein Donor)	false
O1B	NH1	ARG- 118	3.44	141.96	H-Bond (Protein Donor)	false
N4	OE2	GLU- 119	2.89	173.64	H-Bond (Ligand Donor)	false
N4	OE2	GLU- 119	2.89	0	Ionic (Ligand Cationic)	false
N4	OD1	ASP- 151	2.95	142.9	H-Bond (Ligand Donor)	false
N4	OD1	ASP- 151	2.95	0	Ionic (Ligand Cationic)	false
O10	NH2	ARG- 152	2.84	140.66	H-Bond (Protein Donor)	false
C11	CD	ARG- 152	3.96	0	Hydrophobic	false
C11	CE3	TRP- 178	3.6	0	Hydrophobic	false
C11	CB	SER- 179	4.08	0	Hydrophobic	false
C11	CG2	ILE- 222	4.08	0	Hydrophobic	false
C82	CG2	ILE- 222	3.92	0	Hydrophobic	false
C11	CB	ARG- 224	4.12	0	Hydrophobic	false
C8	CD	ARG- 224	4.03	0	Hydrophobic	false
C81	CD	ARG- 224	3.9	0	Hydrophobic	false
C81	CB	SER- 246	3.79	0	Hydrophobic	false
C91	CB	SER- 246	3.74	0	Hydrophobic	false
C9	CG	GLU- 276	3.89	0	Hydrophobic	false
O1A	CZ	ARG- 292	3.7	0	Ionic (Protein Cationic)	false
O1A	NH1	ARG- 292	3.14	154.68	H-Bond (Protein Donor)	false
O1A	NH2	ARG- 292	3.35	143.11	H-Bond (Protein Donor)	false
C91	CB	SER- 294	4.19	0	Hydrophobic	false
O1A	CZ	ARG- 371	3.85	0	Ionic (Protein Cationic)	false
O1B	CZ	ARG- 371	3.82	0	Ionic (Protein Cationic)	false
O1A	NH1	ARG- 371	2.98	173.28	H-Bond (Protein Donor)	false
O1B	NH2	ARG- 371	3.18	155.77	H-Bond (Protein Donor)	false
C3	CZ	TYR- 406	4.39	0	Hydrophobic	false