scPDB - 2a5k entry

Protein Data Bank Entry:

PDB ID : 2a5k

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2005-06-30

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:	3.4.22

Chains:

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

Ligand binding site composition:

B-Factor:	47.571
Number of residues:	46
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.940	475.875

% Hydrophobic	% Polar
43.97	56.03
According to VolSite

Ligand :

HET Code:	AZP
Formula:	C32H43N5O9
Molecular weight:	641.712 g/mol
DrugBank ID:	-
Buried Surface Area:	68.29 %
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
67.5476	19.299	52.2159

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
CBS	CG2	THR- 25	3.69	0	Hydrophobic	false
CBT	CB	HIS- 41	4.3	0	Hydrophobic	false
CBG	CB	HIS- 41	3.45	0	Hydrophobic	false
CBT	CB	CYS- 44	4.03	0	Hydrophobic	false
CBH	CB	MET- 49	4.27	0	Hydrophobic	false
CBT	CG	MET- 49	3.99	0	Hydrophobic	false
CAV	CE	MET- 49	4.3	0	Hydrophobic	false
CBI	CB	MET- 49	3.45	0	Hydrophobic	false
NBE	O	PHE- 140	3.25	135.33	H-Bond (Ligand Donor)	false
OBN	OD1	ASN- 142	2.7	178.24	H-Bond (Ligand Donor)	false
OBL	N	GLY- 143	2.67	150.67	H-Bond (Protein Donor)	false
OBD	NE2	HIS- 163	2.75	153.08	H-Bond (Protein Donor)	false
NAX	O	HIS- 164	2.94	169.09	H-Bond (Ligand Donor)	false
CBG	SD	MET- 165	3.53	0	Hydrophobic	false
CBH	CE	MET- 165	4.45	0	Hydrophobic	false
CBF	CE	MET- 165	3.55	0	Hydrophobic	false
N	O	GLU- 166	2.73	167.62	H-Bond (Ligand Donor)	false
NBE	OE2	GLU- 166	3.28	130.9	H-Bond (Ligand Donor)	false
O	N	GLU- 166	2.59	159.87	H-Bond (Protein Donor)	false
CBB	CB	GLU- 166	4.11	0	Hydrophobic	false
CAF	CB	LEU- 167	4.34	0	Hydrophobic	false
CAC	CD2	LEU- 167	3.55	0	Hydrophobic	false
CAB	CD1	LEU- 167	3.43	0	Hydrophobic	false
CAC	CB	PHE- 185	3.91	0	Hydrophobic	false
CAB	CD1	PHE- 185	3.21	0	Hydrophobic	false
CBG	CB	ASP- 187	3.71	0	Hydrophobic	false
CD2	CG	GLN- 189	3.88	0	Hydrophobic	false
CBI	CB	GLN- 189	4.26	0	Hydrophobic	false
NAS	OE1	GLN- 189	3.4	160.66	H-Bond (Ligand Donor)	false
CAB	CB	GLN- 192	3.26	0	Hydrophobic	false