scPDB - 3qlz entry

Protein Data Bank Entry:

PDB ID : 3qlz

Resolution :1.940 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
A	100 %

Ligand binding site composition:

B-Factor:	20.465
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.476	627.750

% Hydrophobic	% Polar
72.04	27.96
According to VolSite

Ligand :

HET Code:	QLZ
Formula:	C18H22N4O2
Molecular weight:	326.393 g/mol
DrugBank ID:	-
Buried Surface Area:	71.51 %
Polar Surface area:	96.28 Å2

Number of
H-Bond Acceptors:	6
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
13.317	-6.877	-4.19129

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
NAE	O	ILE- 9	2.86	154.05	H-Bond (Ligand Donor)	false
CAA	CD1	LEU- 25	4.23	0	Hydrophobic	false
CAC	CD2	LEU- 25	3.68	0	Hydrophobic	false
CAI	CD1	LEU- 25	4.37	0	Hydrophobic	false
CAM	CD1	LEU- 25	4.04	0	Hydrophobic	false
N3	OE2	GLU- 32	3.45	126.19	H-Bond (Ligand Donor)	false
N3	OE1	GLU- 32	2.71	177.77	H-Bond (Ligand Donor)	false
NAD	OE2	GLU- 32	2.65	169.42	H-Bond (Ligand Donor)	false
CAA	CG	MET- 33	3.71	0	Hydrophobic	false
CAB	CE	MET- 33	3.79	0	Hydrophobic	false
CAK	CB	MET- 33	4.36	0	Hydrophobic	false
C5	CB	PHE- 36	4.39	0	Hydrophobic	false
CAB	CE1	PHE- 36	4.46	0	Hydrophobic	false
CAF	CZ	PHE- 36	3.97	0	Hydrophobic	false
CAG	CE2	PHE- 36	3.75	0	Hydrophobic	false
CAK	CD1	PHE- 36	3.65	0	Hydrophobic	false
CAM	CG	PHE- 36	4.37	0	Hydrophobic	false
C5	CD2	PHE- 36	3.41	0	Hydrophobic	false
CAL	CG2	THR- 58	3.99	0	Hydrophobic	false
CAC	CB	SER- 61	4.38	0	Hydrophobic	false
CAB	CG2	ILE- 62	4.4	0	Hydrophobic	false
CAL	CD1	ILE- 62	4.33	0	Hydrophobic	false
CAJ	CG1	ILE- 62	3.77	0	Hydrophobic	false
CAB	CD2	LEU- 69	3.86	0	Hydrophobic	false
NAE	O	ILE- 121	3.24	133.69	H-Bond (Ligand Donor)	false
CAL	CD1	ILE- 121	4.08	0	Hydrophobic	false
CAC	C2D	NDP- 228	3.92	0	Hydrophobic	false
CAL	C5N	NDP- 228	4.29	0	Hydrophobic	false
CAG	C4N	NDP- 228	3.8	0	Hydrophobic	false