scPDB - 4krs entry

Protein Data Bank Entry:

PDB ID : 4krs

Resolution :2.290 Å

Experimental Method : X-ray

Deposition Date : 2013-05-17

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:	34.028
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.192	658.125

% Hydrophobic	% Polar
54.87	45.13
According to VolSite

Ligand :

HET Code:	1SX
Formula:	C15H18N4OS
Molecular weight:	302.395 g/mol
DrugBank ID:	-
Buried Surface Area:	66.68 %
Polar Surface area:	85.11 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
-48.7356	3.6759	25.64

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
N11	N	GLY- 1185	2.88	178.05	H-Bond (Protein Donor)	false
N13	O	GLY- 1185	2.91	136.64	H-Bond (Ligand Donor)	false
C18	CB	SER- 1186	3.79	0	Hydrophobic	false
C32	CG	PRO- 1187	4.31	0	Hydrophobic	false
C32	CD2	PHE- 1188	3.45	0	Hydrophobic	false
C25	CB	TYR- 1203	3.59	0	Hydrophobic	false
C5	CB	TYR- 1213	3.44	0	Hydrophobic	false
S1	CB	ALA- 1215	3.95	0	Hydrophobic	false
S1	CG	LYS- 1220	3.93	0	Hydrophobic	false
N10	OG	SER- 1221	2.91	163.26	H-Bond (Protein Donor)	false
C5	CE1	TYR- 1224	3.49	0	Hydrophobic	false
C23	CG1	ILE- 1228	4.22	0	Hydrophobic	false
C28	CD1	ILE- 1228	3.69	0	Hydrophobic	false
C2	CG	GLU- 1291	4.34	0	Hydrophobic	false