scPDB - 4k4f entry

Protein Data Bank Entry:

PDB ID : 4k4f

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2013-04-12

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
B	100 %

Ligand binding site composition:

B-Factor:	30.699
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.302	715.500

% Hydrophobic	% Polar
58.02	41.98
According to VolSite

Ligand :

HET Code:	K4F
Formula:	C27H23N3O3
Molecular weight:	437.490 g/mol
DrugBank ID:	-
Buried Surface Area:	65.78 %
Polar Surface area:	71.53 Å2

Number of
H-Bond Acceptors:	4
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
31.439	42.1043	0.490424

Binding mode :

What is Poseview ?

2D View
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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
C4	CB	SER- 1186	3.95	0	Hydrophobic	false
C3	CG	PRO- 1187	4.11	0	Hydrophobic	false
C22	CB	ALA- 1191	3.3	0	Hydrophobic	false
C24	CB	ALA- 1191	3.25	0	Hydrophobic	false
C20	CG1	ILE- 1192	4.2	0	Hydrophobic	false
C21	CB	LYS- 1195	3.91	0	Hydrophobic	false
C22	CD	LYS- 1195	3.78	0	Hydrophobic	false
O3	N	ASP- 1198	2.82	153.59	H-Bond (Protein Donor)	false
C20	CB	ASP- 1198	3.89	0	Hydrophobic	false
DuAr	DuAr	HIS- 1201	3.63	0	Aromatic Face/Face	false
C14	CB	HIS- 1201	4.09	0	Hydrophobic	false
C10	CB	ALA- 1202	4.5	0	Hydrophobic	false
C15	CG2	ILE- 1212	3.38	0	Hydrophobic	false
C9	CZ	TYR- 1213	4.35	0	Hydrophobic	false
C10	CE1	TYR- 1213	3.58	0	Hydrophobic	false
O2	N	TYR- 1213	2.65	172.55	H-Bond (Protein Donor)	false
C9	CG1	ILE- 1228	4.22	0	Hydrophobic	false