scPDB - 3qlx entry

Protein Data Bank Entry:

PDB ID : 3qlx

Resolution :2.240 Å

Experimental Method : X-ray

Deposition Date : 2011-02-03

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:	28.834
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.185	712.125

% Hydrophobic	% Polar
66.82	33.18
According to VolSite

Ligand :

HET Code:	QLR
Formula:	C19H24N4O3
Molecular weight:	356.419 g/mol
DrugBank ID:	-
Buried Surface Area:	60.8 %
Polar Surface area:	105.51 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
30.0217	6.79777	-36.38

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
NAG	O	ILE- 9	3.04	155.87	H-Bond (Ligand Donor)	false
CAE	CD1	LEU- 25	4.06	0	Hydrophobic	false
CAJ	CD1	LEU- 25	4.44	0	Hydrophobic	false
N1	OE2	GLU- 32	3.45	130.69	H-Bond (Ligand Donor)	false
N1	OE1	GLU- 32	2.68	167.89	H-Bond (Ligand Donor)	false
NAF	OE2	GLU- 32	2.74	174.33	H-Bond (Ligand Donor)	false
CAC	SD	MET- 33	4.46	0	Hydrophobic	false
CAD	CE	MET- 33	3.47	0	Hydrophobic	false
CAE	CE	MET- 33	3.77	0	Hydrophobic	false
CAX	CE	MET- 33	3.33	0	Hydrophobic	false
C5	CB	PHE- 36	4.44	0	Hydrophobic	false
CAA	CZ	PHE- 36	4.43	0	Hydrophobic	false
CAE	CB	PHE- 36	4.43	0	Hydrophobic	false
CAH	CE2	PHE- 36	4.07	0	Hydrophobic	false
CAA	CG2	THR- 58	3.75	0	Hydrophobic	false
CAA	CD1	ILE- 62	4.08	0	Hydrophobic	false
CAC	CG2	ILE- 62	4.43	0	Hydrophobic	false
CAJ	CG1	ILE- 62	4.25	0	Hydrophobic	false
CAL	CG1	ILE- 62	4.29	0	Hydrophobic	false
CAY	CG2	ILE- 62	4.22	0	Hydrophobic	false
CAC	CD2	LEU- 69	3.33	0	Hydrophobic	false
CAA	CD1	ILE- 121	3.48	0	Hydrophobic	false
NAG	O	ILE- 121	3.08	123.44	H-Bond (Ligand Donor)	false
CAH	C4N	NDP- 228	3.71	0	Hydrophobic	false
CAL	C5N	NDP- 228	3.96	0	Hydrophobic	false