scPDB - 4ase entry

Protein Data Bank Entry:

PDB ID : 4ase

Resolution :1.830 Å

Experimental Method : X-ray

Deposition Date : 2012-04-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Vascular endothelial growth factor receptor 2
ID:	VGFR2_HUMAN
AC:	P35968
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:	31.960
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.616	783.000

% Hydrophobic	% Polar
65.09	34.91
According to VolSite

Ligand :

HET Code:	AV9
Formula:	C22H19ClN4O5
Molecular weight:	454.863 g/mol
DrugBank ID:	DB11800
Buried Surface Area:	66.52 %
Polar Surface area:	103.3 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-22.922	0.074625	-12.2166

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
C6	CB	LEU- 840	3.81	0	Hydrophobic	false
C49	CB	LEU- 840	3.66	0	Hydrophobic	false
C53	CD2	LEU- 840	4.05	0	Hydrophobic	false
C1	CD1	LEU- 840	3.97	0	Hydrophobic	false
C5	CD1	LEU- 840	4.18	0	Hydrophobic	false
C12	CG2	VAL- 848	3.8	0	Hydrophobic	false
C10	CG1	VAL- 848	4.01	0	Hydrophobic	false
C9	CB	ALA- 866	3.47	0	Hydrophobic	false
C13	CB	LYS- 868	4.44	0	Hydrophobic	false
C11	CD	LYS- 868	3.91	0	Hydrophobic	false
CL4	CB	LYS- 868	3.46	0	Hydrophobic	false
N28	OE2	GLU- 885	3.04	152.64	H-Bond (Ligand Donor)	false
N37	OE2	GLU- 885	2.98	157.58	H-Bond (Ligand Donor)	false
C40	CD1	ILE- 892	4.3	0	Hydrophobic	false
C9	CG2	VAL- 899	4.36	0	Hydrophobic	false
CL4	CG1	VAL- 914	4.1	0	Hydrophobic	false
C9	CG2	VAL- 916	3.72	0	Hydrophobic	false
CL4	CG1	VAL- 916	3.52	0	Hydrophobic	false
C13	CG2	VAL- 916	3.77	0	Hydrophobic	false
C53	CZ	PHE- 918	4	0	Hydrophobic	false
N7	N	CYS- 919	2.85	166.14	H-Bond (Protein Donor)	false
C40	CD1	LEU- 1019	4.25	0	Hydrophobic	false
C17	CD1	LEU- 1035	4.4	0	Hydrophobic	false
C9	CD1	LEU- 1035	3.47	0	Hydrophobic	false
C16	CB	CYS- 1045	3.92	0	Hydrophobic	false
O36	N	ASP- 1046	2.86	163.26	H-Bond (Protein Donor)	false
C49	CE1	PHE- 1047	3.72	0	Hydrophobic	false