scPDB - 3eej entry

Protein Data Bank Entry:

PDB ID : 3eej

Resolution :2.110 Å

Experimental Method : X-ray

Deposition Date : 2008-09-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q6FPH0_CANGA
AC:	Q6FPH0
Organism:	Candida glabrata
Reign:	Eukaryota
TaxID:	284593
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	100 %

Ligand binding site composition:

B-Factor:	11.863
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.357	762.750

% Hydrophobic	% Polar
65.93	34.07
According to VolSite

Ligand :

HET Code:	53R
Formula:	C22H22N4O
Molecular weight:	358.436 g/mol
DrugBank ID:	DB07140
Buried Surface Area:	70.98 %
Polar Surface area:	87.05 Å2

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

Mass center Coordinates

X	Y	Z
27.5741	8.43704	36.1973

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
N9	O	ILE- 9	2.86	158.98	H-Bond (Ligand Donor)	false
N7	O	VAL- 10	3.44	121.58	H-Bond (Ligand Donor)	false
C17	CD1	LEU- 25	4.32	0	Hydrophobic	false
C16	CG	LEU- 25	4.13	0	Hydrophobic	false
C2	CD2	LEU- 25	3.87	0	Hydrophobic	false
C15	CD2	LEU- 25	4.27	0	Hydrophobic	false
C8	CD1	LEU- 25	3.97	0	Hydrophobic	false
N4	OE1	GLU- 32	2.66	170.02	H-Bond (Ligand Donor)	false
N7	OE2	GLU- 32	2.75	177.91	H-Bond (Ligand Donor)	false
N7	OE1	GLU- 32	3.48	126.55	H-Bond (Ligand Donor)	false
C8	CE	MET- 33	3.62	0	Hydrophobic	false
C24	CE	MET- 33	3.9	0	Hydrophobic	false
C25	CE	MET- 33	3.73	0	Hydrophobic	false
C13	CZ	PHE- 36	4.48	0	Hydrophobic	false
C6	CB	PHE- 36	4.46	0	Hydrophobic	false
C8	CG	PHE- 36	4.34	0	Hydrophobic	false
C10	CZ	PHE- 36	3.92	0	Hydrophobic	false
C15	CG2	THR- 58	4.4	0	Hydrophobic	false
C13	CG2	THR- 58	3.58	0	Hydrophobic	false
C16	CB	SER- 61	4.32	0	Hydrophobic	false
C2	CB	SER- 61	3.65	0	Hydrophobic	false
C13	CD1	ILE- 62	3.85	0	Hydrophobic	false
C20	CG2	ILE- 62	3.84	0	Hydrophobic	false
C19	CG1	ILE- 62	3.83	0	Hydrophobic	false
C23	CG	PRO- 63	3.73	0	Hydrophobic	false
C21	CB	PHE- 66	3.92	0	Hydrophobic	false
C13	CD1	ILE- 121	3.44	0	Hydrophobic	false
N9	O	ILE- 121	3.28	133.92	H-Bond (Ligand Donor)	false
C2	C2D	NDP- 228	3.31	0	Hydrophobic	false
C12	C5N	NDP- 228	3.88	0	Hydrophobic	false
C10	C4N	NDP- 228	3.76	0	Hydrophobic	false
O17	O	HOH- 249	2.61	156.97	H-Bond (Protein Donor)	false