scPDB - 2aj8 entry

Protein Data Bank Entry:

PDB ID : 2aj8

Resolution :2.110 Å

Experimental Method : X-ray

Deposition Date : 2005-08-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Dipeptidyl peptidase 4
ID:	DPP4_PIG
AC:	P22411
Organism:	Sus scrofa
Reign:	Eukaryota
TaxID:	9823
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	24.115
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.083	351.000

% Hydrophobic	% Polar
40.38	59.62
According to VolSite

Ligand :

HET Code:	SC3
Formula:	C18H23N6O2
Molecular weight:	355.414 g/mol
DrugBank ID:	DB08530
Buried Surface Area:	57.05 %
Polar Surface area:	78.29 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
7.857	-35.7104	69.8985

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
N13	O	GLU- 205	3.48	167.49	H-Bond (Ligand Donor)	false
N13	OE2	GLU- 205	2.68	0	Ionic (Ligand Cationic)	false
N13	OE1	GLU- 206	3.55	0	Ionic (Ligand Cationic)	false
C11	CE1	PHE- 357	4.1	0	Hydrophobic	false
C16	CE2	TYR- 547	4.23	0	Hydrophobic	false
C24	CG	TYR- 547	3.55	0	Hydrophobic	false
C24	CB	SER- 630	4.24	0	Hydrophobic	false
C22	CB	SER- 630	3.63	0	Hydrophobic	false
O23	N	TYR- 631	2.97	144.81	H-Bond (Protein Donor)	false
C18	CB	TYR- 631	3.92	0	Hydrophobic	false
C20	CG2	VAL- 656	3.39	0	Hydrophobic	false
C20	CZ	TYR- 662	3.33	0	Hydrophobic	false
C11	CE2	TYR- 666	4.4	0	Hydrophobic	false
C15	CD2	TYR- 666	4.07	0	Hydrophobic	false
C16	CZ	TYR- 666	3.75	0	Hydrophobic	false
C18	CZ	TYR- 666	3.47	0	Hydrophobic	false
C21	CG2	VAL- 711	3.53	0	Hydrophobic	false