scPDB - 4li6 entry

Protein Data Bank Entry:

PDB ID : 4li6

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2013-07-02

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:	24.959
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.946	769.500

% Hydrophobic	% Polar
64.47	35.53
According to VolSite

Ligand :

HET Code:	1XO
Formula:	C23H21N3O2S
Molecular weight:	403.497 g/mol
DrugBank ID:	-
Buried Surface Area:	77.7 %
Polar Surface area:	90.01 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-25.0213	-6.61486	8.68345

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
N29	O	GLY- 1185	2.66	152.19	H-Bond (Ligand Donor)	false
O31	N	GLY- 1185	2.96	160.09	H-Bond (Protein Donor)	false
S1	CB	SER- 1186	4.05	0	Hydrophobic	false
C49	CB	SER- 1186	3.92	0	Hydrophobic	false
C47	CD1	ILE- 1192	4.29	0	Hydrophobic	false
C43	CB	HIS- 1201	4.23	0	Hydrophobic	false
C41	CB	ALA- 1202	4.26	0	Hydrophobic	false
C37	CD1	TYR- 1203	4	0	Hydrophobic	false
C43	CG1	ILE- 1212	3.64	0	Hydrophobic	false
C45	CG2	ILE- 1212	3.92	0	Hydrophobic	false
O33	N	TYR- 1213	3.21	165.66	H-Bond (Protein Donor)	false
C34	CD1	TYR- 1213	3.8	0	Hydrophobic	false
C26	CB	TYR- 1213	3.38	0	Hydrophobic	false
C20	CB	ALA- 1215	3.62	0	Hydrophobic	false
C22	CG	LYS- 1220	3.55	0	Hydrophobic	false
O31	OG	SER- 1221	2.79	165.27	H-Bond (Protein Donor)	false
S1	CB	TYR- 1224	4.35	0	Hydrophobic	false
S1	CG1	ILE- 1228	4.42	0	Hydrophobic	false
C24	CG	GLU- 1291	3.96	0	Hydrophobic	false