scPDB - 4g1f entry

Protein Data Bank Entry:

PDB ID : 4g1f

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2012-07-10

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_HUMAN
AC:	P27487
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	28.708
Number of residues:	22
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.299	664.875

% Hydrophobic	% Polar
35.53	64.47
According to VolSite

Ligand :

HET Code:	0WG
Formula:	C16H17BrN5O2
Molecular weight:	391.242 g/mol
DrugBank ID:	-
Buried Surface Area:	57.87 %
Polar Surface area:	107.16 Å2

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

Mass center Coordinates

X	Y	Z
-37.8051	-56.3937	46.7959

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
N9	OE1	GLU- 205	3.33	0	Ionic (Ligand Cationic)	false
N9	OE2	GLU- 206	2.74	145.44	H-Bond (Ligand Donor)	false
N9	OE1	GLU- 206	3.06	136.42	H-Bond (Ligand Donor)	false
N9	OE2	GLU- 206	2.74	0	Ionic (Ligand Cationic)	false
N9	OE1	GLU- 206	3.06	0	Ionic (Ligand Cationic)	false
C1	CE2	TYR- 547	4.18	0	Hydrophobic	false
C22	CD1	TYR- 547	3.54	0	Hydrophobic	false
BR1	CB	SER- 630	3.86	0	Hydrophobic	false
C22	CB	SER- 630	4.26	0	Hydrophobic	false
C16	CB	SER- 630	3.66	0	Hydrophobic	false
C15	CB	SER- 630	3.6	0	Hydrophobic	false
O20	N	TYR- 631	3.26	167.26	H-Bond (Protein Donor)	false
C13	CB	TYR- 631	3.69	0	Hydrophobic	false
C14	CG2	VAL- 656	3.61	0	Hydrophobic	false
N9	OH	TYR- 662	2.81	134.31	H-Bond (Ligand Donor)	false
C12	CZ	TYR- 666	3.42	0	Hydrophobic	false
C15	CG2	VAL- 711	3.66	0	Hydrophobic	false