scPDB - 2gtb entry

Protein Data Bank Entry:

PDB ID : 2gtb

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2006-04-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Orf1ab polyprotein
ID:	Q6T1E9_CVHSA
AC:	Q6T1E9
Organism:	SARS coronavirus CUHK-L2
Reign:	Viruses
TaxID:	260550
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	24.028
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.899	421.875

% Hydrophobic	% Polar
44.80	55.20
According to VolSite

Ligand :

HET Code:	AZP
Formula:	C32H43N5O9
Molecular weight:	641.712 g/mol
DrugBank ID:	-
Buried Surface Area:	64.44 %
Polar Surface area:	206.45 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	5
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
18.5476	-12.2719	11.0643

Binding mode :

What is Poseview ?

2D View
3D View

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
CBS	CG2	THR- 25	3.66	0	Hydrophobic	false
CBT	CB	HIS- 41	4.36	0	Hydrophobic	false
CBG	CB	HIS- 41	3.59	0	Hydrophobic	false
CBT	CB	CYS- 44	4.24	0	Hydrophobic	false
CBI	SG	CYS- 44	4.38	0	Hydrophobic	false
CBI	CG	MET- 49	3.43	0	Hydrophobic	false
CBT	CE	MET- 49	3.39	0	Hydrophobic	false
OBN	OD1	ASN- 142	3.21	157.92	H-Bond (Ligand Donor)	false
OBL	N	GLY- 143	2.79	134.68	H-Bond (Protein Donor)	false
OBD	NE2	HIS- 163	2.74	164.49	H-Bond (Protein Donor)	false
NAX	O	HIS- 164	2.65	149.44	H-Bond (Ligand Donor)	false
CAG	CE	MET- 165	4.23	0	Hydrophobic	false
CBF	SD	MET- 165	3.46	0	Hydrophobic	false
N	O	GLU- 166	3.14	131.11	H-Bond (Ligand Donor)	false
NBE	OE2	GLU- 166	2.91	151.07	H-Bond (Ligand Donor)	false
O	N	GLU- 166	2.83	160.43	H-Bond (Protein Donor)	false
CBB	CB	GLU- 166	4.46	0	Hydrophobic	false
CAD	CD2	LEU- 167	4.02	0	Hydrophobic	false
CAC	CD1	LEU- 167	3.44	0	Hydrophobic	false
CAA	CG	PRO- 168	3.63	0	Hydrophobic	false
CBG	CB	ASP- 187	4.04	0	Hydrophobic	false
NAS	OE1	GLN- 189	3.09	167.15	H-Bond (Ligand Donor)	false
CBJ	CG	GLN- 189	3.84	0	Hydrophobic	false
CBI	CG	GLN- 189	3.88	0	Hydrophobic	false
CAG	CG	GLN- 192	4.47	0	Hydrophobic	false
CAC	CB	GLN- 192	3.55	0	Hydrophobic	false