scPDB - 4msg entry

Protein Data Bank Entry:

PDB ID : 4msg

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2013-09-18

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:	17.561
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.267	627.750

% Hydrophobic	% Polar
59.68	40.32
According to VolSite

Ligand :

HET Code:	2C6
Formula:	C25H25N5O3S
Molecular weight:	475.563 g/mol
DrugBank ID:	-
Buried Surface Area:	78.37 %
Polar Surface area:	134.78 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-5.34562	41.584	27.8752

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
N1	O	GLY- 1185	2.76	154.35	H-Bond (Ligand Donor)	false
O1	N	GLY- 1185	2.87	151.34	H-Bond (Protein Donor)	false
S1	CB	SER- 1186	4.15	0	Hydrophobic	false
C1	CB	SER- 1186	3.77	0	Hydrophobic	false
C25	CB	PHE- 1188	4.28	0	Hydrophobic	false
C6	CD2	PHE- 1188	3.56	0	Hydrophobic	false
C24	CB	ALA- 1191	3.41	0	Hydrophobic	false
C20	CG1	ILE- 1192	4.06	0	Hydrophobic	false
C23	CD	LYS- 1195	3.73	0	Hydrophobic	false
N5	N	ASP- 1198	2.91	161.7	H-Bond (Protein Donor)	false
C21	CB	ASP- 1198	3.58	0	Hydrophobic	false
C25	CB	HIS- 1201	4.16	0	Hydrophobic	false
C5	CB	HIS- 1201	4.14	0	Hydrophobic	false
C3	CB	ALA- 1202	3.87	0	Hydrophobic	false
C12	CE2	PHE- 1208	4.28	0	Hydrophobic	false
C13	CG	PHE- 1208	4.08	0	Hydrophobic	false
C4	CG1	ILE- 1212	4.18	0	Hydrophobic	false
C13	CD1	TYR- 1213	3.74	0	Hydrophobic	false
C17	CB	TYR- 1213	3.45	0	Hydrophobic	false
O3	N	TYR- 1213	2.8	168.17	H-Bond (Protein Donor)	false
C11	CB	ALA- 1215	3.38	0	Hydrophobic	false
C15	CG	LYS- 1220	3.54	0	Hydrophobic	false
O1	OG	SER- 1221	2.89	159.18	H-Bond (Protein Donor)	false
S1	CB	TYR- 1224	3.82	0	Hydrophobic	false
C12	CD2	TYR- 1224	4.03	0	Hydrophobic	false
C12	CG1	ILE- 1228	4.38	0	Hydrophobic	false
C16	CB	GLU- 1291	3.76	0	Hydrophobic	false