scPDB - 3plp entry

Protein Data Bank Entry:

PDB ID : 3plp

Resolution :1.630 Å

Experimental Method : X-ray

Deposition Date : 2010-11-15

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:	15.448
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.115	286.875

% Hydrophobic	% Polar
31.76	68.24
According to VolSite

Ligand :

HET Code:	BBA
Formula:	C23H30N4O
Molecular weight:	378.510 g/mol
DrugBank ID:	DB02081
Buried Surface Area:	58.02 %
Polar Surface area:	120.29 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
13.8461	21.9598	34.7057

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
N26	O	THR- 98	2.95	141.99	H-Bond (Ligand Donor)	false
C24	CZ	TYR- 99	3.38	0	Hydrophobic	false
C2	CE1	TYR- 99	4.27	0	Hydrophobic	false
C15	OD2	ASP- 189	3.77	0	Ionic (Ligand Cationic)	false
C15	OD1	ASP- 189	3.55	0	Ionic (Ligand Cationic)	false
N16	OD2	ASP- 189	2.96	157.77	H-Bond (Ligand Donor)	false
N17	OD1	ASP- 189	2.74	164.09	H-Bond (Ligand Donor)	false
C3	CG	GLN- 192	4.44	0	Hydrophobic	false
C4	CG	GLN- 192	4.24	0	Hydrophobic	false
C14	CG	GLN- 192	3.76	0	Hydrophobic	false
C11	CG1	VAL- 213	3.99	0	Hydrophobic	false
C1	CB	TRP- 215	4.28	0	Hydrophobic	false
C23	CB	TRP- 215	3.76	0	Hydrophobic	false
O7	N	GLY- 216	3.18	148.85	H-Bond (Protein Donor)	false
N17	O	GLY- 219	2.88	158.75	H-Bond (Ligand Donor)	false
C13	SG	CYS- 220	4.43	0	Hydrophobic	false