scPDB - 4n3r entry

Protein Data Bank Entry:

PDB ID : 4n3r

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2013-10-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tankyrase-1
ID:	TNKS1_HUMAN
AC:	O95271
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.4.2.30

Chains:

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

Ligand binding site composition:

B-Factor:	27.305
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.191	891.000

% Hydrophobic	% Polar
55.68	44.32
According to VolSite

Ligand :

HET Code:	2GU
Formula:	C26H22FN5O2
Molecular weight:	455.484 g/mol
DrugBank ID:	-
Buried Surface Area:	72.34 %
Polar Surface area:	110 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
-6.22106	40.7548	27.8238

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
N5	O	GLY- 1185	2.92	151.57	H-Bond (Ligand Donor)	false
O2	N	GLY- 1185	2.85	152.44	H-Bond (Protein Donor)	false
C2	CB	PHE- 1188	3.78	0	Hydrophobic	false
C2	CG1	ILE- 1192	4.48	0	Hydrophobic	false
C6	CG1	ILE- 1192	4.37	0	Hydrophobic	false
N2	O	GLY- 1196	3.22	161.22	H-Bond (Ligand Donor)	false
N3	N	ASP- 1198	3.04	139.25	H-Bond (Protein Donor)	false
C1	CB	HIS- 1201	3.6	0	Hydrophobic	false
F1	CB	TYR- 1203	3.78	0	Hydrophobic	false
C6	CD1	ILE- 1212	4.41	0	Hydrophobic	false
C7	CG1	ILE- 1212	3.93	0	Hydrophobic	false
O1	N	TYR- 1213	2.71	171.16	H-Bond (Protein Donor)	false
C17	CB	TYR- 1213	3.86	0	Hydrophobic	false
C18	CB	TYR- 1213	3.43	0	Hydrophobic	false
C19	CB	TYR- 1213	3.34	0	Hydrophobic	false
C20	CB	TYR- 1213	3.51	0	Hydrophobic	false
C23	CB	ALA- 1215	4.05	0	Hydrophobic	false
C25	CG	LYS- 1220	4.36	0	Hydrophobic	false
O2	OG	SER- 1221	2.75	153.83	H-Bond (Protein Donor)	false
F1	CZ	TYR- 1224	4.21	0	Hydrophobic	false
C17	CB	TYR- 1224	4.37	0	Hydrophobic	false
C20	CB	TYR- 1224	4.36	0	Hydrophobic	false
C25	CB	TYR- 1224	3.89	0	Hydrophobic	false
N4	OH	TYR- 1224	3.44	145.92	H-Bond (Ligand Donor)	false
DuAr	DuAr	TYR- 1224	3.63	0	Aromatic Face/Face	false
DuAr	DuAr	TYR- 1224	3.63	0	Aromatic Face/Face	false
C26	CG	GLU- 1291	3.75	0	Hydrophobic	false