scPDB - 2p4i entry

Protein Data Bank Entry:

PDB ID : 2p4i

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2007-03-12

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
B	100 %

Ligand binding site composition:

B-Factor:	58.513
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.363	823.500

% Hydrophobic	% Polar
63.11	36.89
According to VolSite

Ligand :

HET Code:	MR9
Formula:	C29H27F3N6O3
Molecular weight:	564.558 g/mol
DrugBank ID:	-
Buried Surface Area:	61.49 %
Polar Surface area:	101.5 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
48.9908	20.042	38.5858

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
C16	CG1	VAL- 838	3.99	0	Hydrophobic	false
C7	CG2	VAL- 838	4.14	0	Hydrophobic	false
C3	CB	ALA- 853	4.08	0	Hydrophobic	false
C16	CB	LYS- 855	3.53	0	Hydrophobic	false
C14	CD	LYS- 855	3.83	0	Hydrophobic	false
C28	CG	GLU- 872	3.71	0	Hydrophobic	false
C29	CB	VAL- 875	4.24	0	Hydrophobic	false
C29	CG	LEU- 876	3.89	0	Hydrophobic	false
C20	CD2	LEU- 876	3.74	0	Hydrophobic	false
C24	CD2	LEU- 876	3.93	0	Hydrophobic	false
C13	CD1	LEU- 876	4.41	0	Hydrophobic	false
F3	CD2	LEU- 879	3.77	0	Hydrophobic	false
F1	CD1	LEU- 879	3.7	0	Hydrophobic	false
F1	CG1	ILE- 886	3.66	0	Hydrophobic	false
C24	CD1	ILE- 886	3.68	0	Hydrophobic	false
C12	CD1	ILE- 886	4.22	0	Hydrophobic	false
C14	CD2	LEU- 900	4.12	0	Hydrophobic	false
C16	CG1	ILE- 902	4.48	0	Hydrophobic	false
C3	CD1	ILE- 902	3.47	0	Hydrophobic	false
C14	CG2	ILE- 902	4.1	0	Hydrophobic	false
C11	CD1	ILE- 902	3.65	0	Hydrophobic	false
C18	CE1	TYR- 904	3.76	0	Hydrophobic	false
N2	N	ALA- 905	3.13	162.91	H-Bond (Protein Donor)	false
N5	O	ALA- 905	3.11	152.52	H-Bond (Ligand Donor)	false
F3	CD1	LEU- 955	4.32	0	Hydrophobic	false
F3	CZ	PHE- 960	3.3	0	Hydrophobic	false
C3	CD1	LEU- 971	3.71	0	Hydrophobic	false
C18	CD2	LEU- 971	4.42	0	Hydrophobic	false
F2	CG2	ILE- 980	3.41	0	Hydrophobic	false
C26	CB	ASP- 982	4.02	0	Hydrophobic	false
F2	CB	ASP- 982	3.99	0	Hydrophobic	false
C23	CB	ASP- 982	3.8	0	Hydrophobic	false
O2	N	ASP- 982	2.62	151.64	H-Bond (Protein Donor)	false
C5	CE2	PHE- 983	3.47	0	Hydrophobic	false