scPDB - 2vwx entry

Protein Data Bank Entry:

PDB ID : 2vwx

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2008-06-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ephrin type-B receptor 4
ID:	EPHB4_HUMAN
AC:	P54760
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:	14.549
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.504	506.250

% Hydrophobic	% Polar
56.00	44.00
According to VolSite

Ligand :

HET Code:	7X4
Formula:	C17H14ClN5O4S
Molecular weight:	419.842 g/mol
DrugBank ID:	DB07252
Buried Surface Area:	57.96 %
Polar Surface area:	136.84 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	3
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
11.4514	6.42864	12.0459

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
C8	CD1	ILE- 621	3.49	0	Hydrophobic	false
C8	CG1	VAL- 629	4.48	0	Hydrophobic	false
C14	CB	ALA- 645	3.46	0	Hydrophobic	false
C18	CB	ALA- 645	4.38	0	Hydrophobic	false
C20	CB	ALA- 645	3.69	0	Hydrophobic	false
C18	CG	LYS- 647	3.95	0	Hydrophobic	false
C20	CG	LYS- 647	4.15	0	Hydrophobic	false
C22	CD	LYS- 647	3.6	0	Hydrophobic	false
C23	CE	MET- 668	4.03	0	Hydrophobic	false
C20	CG2	THR- 693	3.71	0	Hydrophobic	false
C22	CG2	THR- 693	3.9	0	Hydrophobic	false
N12	N	MET- 696	3.09	147.7	H-Bond (Protein Donor)	false
N10	O	MET- 696	2.87	157.04	H-Bond (Ligand Donor)	false
N1	O	GLU- 697	2.68	158.76	H-Bond (Ligand Donor)	false
C14	CD1	LEU- 747	3.62	0	Hydrophobic	false
CL2	CD1	LEU- 747	3.82	0	Hydrophobic	false
CL2	CB	SER- 757	3.93	0	Hydrophobic	false