scPDB - 4i9i entry

Protein Data Bank Entry:

PDB ID : 4i9i

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-12-05

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:	31.331
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.438	651.375

% Hydrophobic	% Polar
68.91	31.09
According to VolSite

Ligand :

HET Code:	1DY
Formula:	C25H22N4O4
Molecular weight:	442.467 g/mol
DrugBank ID:	-
Buried Surface Area:	72.6 %
Polar Surface area:	108.89 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
33.3359	23.7366	22.19

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
N1	O	GLY- 1185	2.69	148.75	H-Bond (Ligand Donor)	false
O1	N	GLY- 1185	2.75	165.84	H-Bond (Protein Donor)	false
C13	CB	SER- 1186	4.06	0	Hydrophobic	false
C14	CB	PHE- 1188	4.21	0	Hydrophobic	false
C24	CB	PHE- 1188	4.43	0	Hydrophobic	false
C25	CD1	PHE- 1188	3.61	0	Hydrophobic	false
C14	CD2	PHE- 1188	3.48	0	Hydrophobic	false
C23	CB	ALA- 1191	3.6	0	Hydrophobic	false
C17	CD1	ILE- 1192	4.36	0	Hydrophobic	false
C20	CG1	ILE- 1192	4.09	0	Hydrophobic	false
C21	CB	LYS- 1195	4.05	0	Hydrophobic	false
C22	CD	LYS- 1195	3.74	0	Hydrophobic	false
O3	N	ASP- 1198	3.16	166.75	H-Bond (Protein Donor)	false
C20	CB	ASP- 1198	3.65	0	Hydrophobic	false
C24	CB	HIS- 1201	3.73	0	Hydrophobic	false
C25	CB	HIS- 1201	3.55	0	Hydrophobic	false
C10	CB	TYR- 1203	3.84	0	Hydrophobic	false
C16	CG2	ILE- 1212	3.8	0	Hydrophobic	false
C10	CB	TYR- 1213	4.3	0	Hydrophobic	false
C6	CB	TYR- 1213	3.44	0	Hydrophobic	false
O2	N	TYR- 1213	2.93	171.58	H-Bond (Protein Donor)	false
C4	CB	ALA- 1215	3.64	0	Hydrophobic	false
C4	CG	LYS- 1220	3.64	0	Hydrophobic	false
O1	OG	SER- 1221	3.14	138.41	H-Bond (Protein Donor)	false
C9	CD1	TYR- 1224	3.79	0	Hydrophobic	false
C5	CB	GLU- 1291	3.62	0	Hydrophobic	false