scPDB - 4n4t entry

Protein Data Bank Entry:

PDB ID : 4n4t

Resolution :2.310 Å

Experimental Method : X-ray

Deposition Date : 2013-10-08

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_MOUSE
AC:	Q6PFX9
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.4.2.30

Chains:

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

Ligand binding site composition:

B-Factor:	24.839
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.356	644.625

% Hydrophobic	% Polar
60.21	39.79
According to VolSite

Ligand :

HET Code:	2GV
Formula:	C26H23N5O2
Molecular weight:	437.493 g/mol
DrugBank ID:	-
Buried Surface Area:	62.79 %
Polar Surface area:	94.23 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-8.76385	42.049	28.0092

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
C20	CB	SER- 1186	4.43	0	Hydrophobic	false
C15	CB	SER- 1186	3.93	0	Hydrophobic	false
C14	CG	PRO- 1187	4.49	0	Hydrophobic	false
C23	CB	PHE- 1188	3.74	0	Hydrophobic	false
C3	CB	ALA- 1191	4.14	0	Hydrophobic	false
C21	CD1	ILE- 1192	4	0	Hydrophobic	false
C24	CG1	ILE- 1192	4.3	0	Hydrophobic	false
N4	O	GLY- 1196	3.01	158.22	H-Bond (Ligand Donor)	false
N3	N	ASP- 1198	2.78	142.39	H-Bond (Protein Donor)	false
DuAr	DuAr	HIS- 1201	3.58	0	Aromatic Face/Face	false
DuAr	DuAr	HIS- 1201	3.58	0	Aromatic Face/Face	false
C23	CB	HIS- 1201	3.57	0	Hydrophobic	false
C22	CB	HIS- 1201	3.56	0	Hydrophobic	false
C9	CD1	PHE- 1208	3.59	0	Hydrophobic	false
C10	CB	PHE- 1208	4.46	0	Hydrophobic	false
C20	CG2	ILE- 1212	4.07	0	Hydrophobic	false
O2	N	TYR- 1213	3.23	144.44	H-Bond (Protein Donor)	false
C10	CD2	TYR- 1213	3.71	0	Hydrophobic	false
C15	CB	TYR- 1224	4.38	0	Hydrophobic	false
C13	CG1	ILE- 1228	3.95	0	Hydrophobic	false