scPDB - 4hyf entry

Protein Data Bank Entry:

PDB ID : 4hyf

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2012-11-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tankyrase-2
ID:	TNKS2_HUMAN
AC:	Q9H2K2
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.4.2.30

Chains:

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

Ligand binding site composition:

B-Factor:	69.725
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.424	671.625

% Hydrophobic	% Polar
67.84	32.16
According to VolSite

Ligand :

HET Code:	1AK
Formula:	C25H16ClN7O3S
Molecular weight:	529.958 g/mol
DrugBank ID:	-
Buried Surface Area:	57.24 %
Polar Surface area:	148.82 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	0
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-43.179	68.7404	19.913

Binding mode :

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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
CL1	CB	SER- 1033	3.59	0	Hydrophobic	false
C19	CB	PHE- 1035	3.96	0	Hydrophobic	false
C20	CB	ALA- 1038	3.69	0	Hydrophobic	false
N16	N	ASP- 1045	3.23	162.77	H-Bond (Protein Donor)	false
N17	N	ASP- 1045	3.49	133.5	H-Bond (Protein Donor)	false
DuAr	DuAr	HIS- 1048	3.53	0	Aromatic Face/Face	false
C24	CB	HIS- 1048	3.45	0	Hydrophobic	false
C30	CD2	TYR- 1050	3.49	0	Hydrophobic	false
C29	CB	TYR- 1050	4.19	0	Hydrophobic	false
N10	N	TYR- 1060	2.97	174.71	H-Bond (Protein Donor)	false
CL1	CB	TYR- 1071	4.07	0	Hydrophobic	false
C37	CE1	TYR- 1071	3.54	0	Hydrophobic	false
C02	CG1	ILE- 1075	4.16	0	Hydrophobic	false
C37	CG2	ILE- 1075	3.58	0	Hydrophobic	false
C01	CD1	ILE- 1075	3.61	0	Hydrophobic	false
C30	CD1	ILE- 1075	3.59	0	Hydrophobic	false