scPDB - 2wqb entry

Protein Data Bank Entry:

PDB ID : 2wqb

Resolution :2.950 Å

Experimental Method : X-ray

Deposition Date : 2009-08-18

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:	38.579
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.271	391.500

% Hydrophobic	% Polar
68.97	31.03
According to VolSite

Ligand :

HET Code:	QQ1
Formula:	C21H22N6S
Molecular weight:	390.505 g/mol
DrugBank ID:	-
Buried Surface Area:	57.03 %
Polar Surface area:	110.75 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
37.2527	40.5676	37.5358

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
C2	CB	VAL- 838	4.47	0	Hydrophobic	false
S27	CG2	VAL- 838	4.36	0	Hydrophobic	false
C3	CG1	VAL- 838	3.79	0	Hydrophobic	false
C2	CB	ALA- 853	3.91	0	Hydrophobic	false
C1	CB	LYS- 855	3.4	0	Hydrophobic	false
C6	CD2	LEU- 900	4.2	0	Hydrophobic	false
C1	CD1	ILE- 902	3.45	0	Hydrophobic	false
N28	O	GLU- 903	2.64	140.79	H-Bond (Ligand Donor)	false
N23	N	ALA- 905	2.92	169.25	H-Bond (Protein Donor)	false
C16	CG	LEU- 971	4.12	0	Hydrophobic	false
C14	CD2	LEU- 971	4.32	0	Hydrophobic	false
C17	CB	ALA- 981	3.88	0	Hydrophobic	false