scPDB - 4aw5 entry

Protein Data Bank Entry:

PDB ID : 4aw5

Resolution :2.330 Å

Experimental Method : X-ray

Deposition Date : 2012-05-31

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:	50.549
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.316	388.125

% Hydrophobic	% Polar
60.00	40.00
According to VolSite

Ligand :

HET Code:	30K
Formula:	C30H32N5O2
Molecular weight:	494.607 g/mol
DrugBank ID:	-
Buried Surface Area:	45.73 %
Polar Surface area:	83.48 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	4
Rings:	6
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
12.838	-7.52305	10.2042

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
C18	CD1	ILE- 97	4.07	0	Hydrophobic	false
C15	CG2	VAL- 105	4.14	0	Hydrophobic	false
C16	CG1	VAL- 105	3.83	0	Hydrophobic	false
C6	CG1	VAL- 105	4.37	0	Hydrophobic	false
C9	CB	ALA- 121	4.1	0	Hydrophobic	false
C7	CB	ALA- 121	4.5	0	Hydrophobic	false
C4	CD	LYS- 123	4.21	0	Hydrophobic	false
C9	CD1	ILE- 153	3.41	0	Hydrophobic	false
C9	CB	THR- 169	4.35	0	Hydrophobic	false
N1	O	GLU- 170	3.23	164.86	H-Bond (Ligand Donor)	false
O1	N	MET- 172	2.94	153.13	H-Bond (Protein Donor)	false
C13	CB	ALA- 176	4.43	0	Hydrophobic	false
C24	CD2	LEU- 223	4.45	0	Hydrophobic	false
C7	CD2	LEU- 223	3.74	0	Hydrophobic	false
C9	CD1	LEU- 223	3.69	0	Hydrophobic	false
C12	CD2	LEU- 223	3.68	0	Hydrophobic	false
C24	CB	SER- 233	4.4	0	Hydrophobic	false