scPDB - 3sug entry

Protein Data Bank Entry:

PDB ID : 3sug

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2011-07-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Polyprotein
ID:	A8DG50_9HEPC
AC:	A8DG50
Organism:	Hepatitis C virus subtype 1a
Reign:	Viruses
TaxID:	31646
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	39.547
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.002	307.125

% Hydrophobic	% Polar
37.36	62.64
According to VolSite

Ligand :

HET Code:	SUE
Formula:	C38H50N6O9S
Molecular weight:	766.903 g/mol
DrugBank ID:	DB11575
Buried Surface Area:	47.51 %
Polar Surface area:	203.59 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	3
Rings:	7
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
13.8102	-10.3006	-15.0585

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
CAK	CB	GLN- 1041	3.67	0	Hydrophobic	false
CAK	CD1	PHE- 1043	3.43	0	Hydrophobic	false
CAL	CG2	VAL- 1055	4.19	0	Hydrophobic	false
CBA	CD1	TYR- 1056	3.92	0	Hydrophobic	false
NAV	NE2	HIS- 1057	3.01	130.37	H-Bond (Ligand Donor)	false
CBA	CB	HIS- 1057	4.11	0	Hydrophobic	false
CBX	CB	HIS- 1057	4.38	0	Hydrophobic	false
CAE	CB	HIS- 1057	3.27	0	Hydrophobic	false
CAY	CG2	VAL- 1078	3.72	0	Hydrophobic	false
CAD	CB	ASP- 1081	4.08	0	Hydrophobic	false
CBQ	CB	ILE- 1132	4.33	0	Hydrophobic	false
CAS	CB	LEU- 1135	3.97	0	Hydrophobic	false
CBQ	CB	LYS- 1136	4.47	0	Hydrophobic	false
OBK	N	GLY- 1137	3.08	135.94	H-Bond (Protein Donor)	false
OBM	N	GLY- 1137	2.96	130.35	H-Bond (Protein Donor)	false
OBM	N	SER- 1138	3.35	122.67	H-Bond (Protein Donor)	false
OBM	N	ALA- 1139	3.34	157	H-Bond (Protein Donor)	false
CBN	CB	ALA- 1139	3.95	0	Hydrophobic	false
CBN	CE2	PHE- 1154	3.24	0	Hydrophobic	false
CAW	CZ	PHE- 1154	3.93	0	Hydrophobic	false
NBP	O	ARG- 1155	3.06	157.08	H-Bond (Ligand Donor)	false
CBX	CG2	THR- 1156	4.46	0	Hydrophobic	false
CBI	CG2	THR- 1156	3.41	0	Hydrophobic	false
N	O	ALA- 1157	3.02	124.36	H-Bond (Ligand Donor)	false
O	N	ALA- 1157	3.42	147.63	H-Bond (Protein Donor)	false
CBQ	CB	ALA- 1157	3.9	0	Hydrophobic	false
CAF	CG2	VAL- 1158	4.18	0	Hydrophobic	false