scPDB - 3v0x entry

Protein Data Bank Entry:

PDB ID : 3v0x

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2011-12-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cationic trypsin
ID:	TRY1_BOVIN
AC:	P00760
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	3.4.21.4

Chains:

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

Ligand binding site composition:

B-Factor:	20.004
Number of residues:	29
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.314	324.000

% Hydrophobic	% Polar
30.21	69.79
According to VolSite

Ligand :

HET Code:	ANH
Formula:	C20H25N4O5S
Molecular weight:	433.501 g/mol
DrugBank ID:	DB01737
Buried Surface Area:	41.23 %
Polar Surface area:	161.55 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
-1.16037	-10.7362	-17.5029

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
C27	OD2	ASP- 189	3.6	0	Ionic (Ligand Cationic)	false
C27	OD1	ASP- 189	3.73	0	Ionic (Ligand Cationic)	false
N28	OD2	ASP- 189	2.72	155.46	H-Bond (Ligand Donor)	false
N29	OD1	ASP- 189	3.05	138.43	H-Bond (Ligand Donor)	false
C30	CB	GLN- 192	4.02	0	Hydrophobic	false
C16	CG	GLN- 192	4.16	0	Hydrophobic	false
C23	CG1	VAL- 213	3.89	0	Hydrophobic	false
N28	O	GLY- 219	2.79	136.24	H-Bond (Ligand Donor)	false
O20	N	GLY- 219	2.89	136.98	H-Bond (Protein Donor)	false
C30	SG	CYS- 220	4.44	0	Hydrophobic	false
C26	SG	CYS- 220	3.93	0	Hydrophobic	false
O17	O	HOH- 356	3.11	179.98	H-Bond (Protein Donor)	false