scPDB - 4bfp entry

Protein Data Bank Entry:

PDB ID : 4bfp

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2013-03-21

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:	37.838
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.583	587.250

% Hydrophobic	% Polar
68.97	31.03
According to VolSite

Ligand :

HET Code:	SWY
Formula:	C29H23N5O3S
Molecular weight:	521.590 g/mol
DrugBank ID:	-
Buried Surface Area:	66.93 %
Polar Surface area:	115.51 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	0
Rings:	6
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-48.1148	-39.4988	21.5754

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
SAK	CB	SER- 1033	3.71	0	Hydrophobic	false
CAG	CB	SER- 1033	3.73	0	Hydrophobic	false
CAA	CG	PRO- 1034	3.96	0	Hydrophobic	false
CAH	CG	PRO- 1034	4.31	0	Hydrophobic	false
CAA	CZ	PHE- 1035	4.06	0	Hydrophobic	false
SAK	CD2	PHE- 1035	3.69	0	Hydrophobic	false
CAS	CG	PHE- 1035	3.19	0	Hydrophobic	false
CAT	CB	PHE- 1035	3.77	0	Hydrophobic	false
CAW	CB	ALA- 1038	3.64	0	Hydrophobic	false
CAY	CG1	ILE- 1039	3.95	0	Hydrophobic	false
CAL	CD1	ILE- 1039	3.95	0	Hydrophobic	false
CAX	CB	LYS- 1042	4.32	0	Hydrophobic	false
CAM	CD1	PHE- 1044	4.25	0	Hydrophobic	false
OBB	N	ASP- 1045	2.72	170.25	H-Bond (Protein Donor)	false
CAY	CB	ASP- 1045	3.99	0	Hydrophobic	false
DuAr	DuAr	HIS- 1048	3.75	0	Aromatic Face/Face	false
CAR	CB	HIS- 1048	3.4	0	Hydrophobic	false
CAR	CB	HIS- 1048	3.4	0	Hydrophobic	false
CAE	CB	ILE- 1051	4.06	0	Hydrophobic	false
CAM	CG1	ILE- 1059	3.94	0	Hydrophobic	false
NBE	N	TYR- 1060	3.08	150.68	H-Bond (Protein Donor)	false
DuAr	DuAr	TYR- 1060	3.9	0	Aromatic Face/Face	false
CBL	CB	TYR- 1060	3.37	0	Hydrophobic	false
CBL	CB	TYR- 1071	4.34	0	Hydrophobic	false
CAG	CB	TYR- 1071	4.28	0	Hydrophobic	false
CBH	CD1	ILE- 1075	3.95	0	Hydrophobic	false
CAA	CG1	ILE- 1075	4.49	0	Hydrophobic	false
CAC	CD1	ILE- 1075	3.22	0	Hydrophobic	false
OAB	N	ILE- 1075	3.01	126.48	H-Bond (Protein Donor)	false