scPDB - 3l8p entry

Protein Data Bank Entry:

PDB ID : 3l8p

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2010-01-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Angiopoietin-1 receptor
ID:	TIE2_HUMAN
AC:	Q02763
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	38.071
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.226	793.125

% Hydrophobic	% Polar
50.64	49.36
According to VolSite

Ligand :

HET Code:	0CE
Formula:	C28H28N4O2
Molecular weight:	452.548 g/mol
DrugBank ID:	-
Buried Surface Area:	64.59 %
Polar Surface area:	61.41 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	7
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
18.3647	73.7248	41.0033

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
C4	CD1	ILE- 830	4.45	0	Hydrophobic	false
C9	CG1	ILE- 830	4.1	0	Hydrophobic	false
C9	CG1	VAL- 838	3.6	0	Hydrophobic	false
C10	CG1	VAL- 838	3.82	0	Hydrophobic	false
C4	CG2	VAL- 838	4.15	0	Hydrophobic	false
C1	CG2	VAL- 838	4.13	0	Hydrophobic	false
C11	CB	ALA- 853	3.96	0	Hydrophobic	false
C22	CD	LYS- 855	4.43	0	Hydrophobic	false
C24	CD1	LEU- 876	4.16	0	Hydrophobic	false
C25	CG2	ILE- 886	4.28	0	Hydrophobic	false
C24	CD2	LEU- 900	4.17	0	Hydrophobic	false
C23	CD1	ILE- 902	3.62	0	Hydrophobic	false
N3	O	GLU- 903	2.82	167.04	H-Bond (Ligand Donor)	false
C8	CE1	TYR- 904	4.14	0	Hydrophobic	false
O1	N	ALA- 905	2.79	169.78	H-Bond (Protein Donor)	false
C10	CD2	LEU- 971	4.44	0	Hydrophobic	false
C17	CD2	LEU- 971	3.82	0	Hydrophobic	false
C1	CD1	LEU- 971	3.79	0	Hydrophobic	false
C3	CD2	LEU- 971	3.86	0	Hydrophobic	false
C12	CD1	LEU- 971	3.36	0	Hydrophobic	false
C20	CB	ALA- 981	3.97	0	Hydrophobic	false
O2	N	ASP- 982	2.8	153.75	H-Bond (Protein Donor)	false
C27	CB	ASP- 982	3.68	0	Hydrophobic	false
C25	CZ	PHE- 983	3.89	0	Hydrophobic	false
C26	CE2	PHE- 983	3.59	0	Hydrophobic	false