scPDB - 3qls entry

Protein Data Bank Entry:

PDB ID : 3qls

Resolution :1.730 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:	Dihydrofolate reductase
ID:	DYR_CANAX
AC:	P22906
Organism:	Candida albicans
Reign:	Eukaryota
TaxID:	5476
EC Number:	1.5.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	14.957
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.231	590.625

% Hydrophobic	% Polar
57.71	42.29
According to VolSite

Ligand :

HET Code:	55V
Formula:	C19H24N4O3
Molecular weight:	356.419 g/mol
DrugBank ID:	DB07153
Buried Surface Area:	61.82 %
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:	6

Mass center Coordinates

X	Y	Z
-0.0791154	4.93992	32.034

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
N1G	O	ILE- 9	3.13	157.95	H-Bond (Ligand Donor)	false
C1Y	SD	MET- 25	4.31	0	Hydrophobic	false
C1X	CE	MET- 25	3.64	0	Hydrophobic	false
C1I	CE	MET- 25	3.95	0	Hydrophobic	false
N3	OE1	GLU- 32	2.69	165.49	H-Bond (Ligand Donor)	false
N1Z	OE2	GLU- 32	2.77	178.08	H-Bond (Ligand Donor)	false
N1Z	OE1	GLU- 32	3.5	126.69	H-Bond (Ligand Donor)	false
C1Y	CG1	ILE- 33	4.19	0	Hydrophobic	false
C1P	CE2	PHE- 36	3.97	0	Hydrophobic	false
C1K	CZ	PHE- 36	4.47	0	Hydrophobic	false
C1I	CZ	PHE- 36	4.33	0	Hydrophobic	false
C1H	CE1	PHE- 36	4.06	0	Hydrophobic	false
C5	CB	PHE- 36	4.45	0	Hydrophobic	false
C1Y	CB	PHE- 36	4.14	0	Hydrophobic	false
C1K	CG2	THR- 58	3.88	0	Hydrophobic	false
C1X	CG2	THR- 58	3.83	0	Hydrophobic	false
C1U	CB	SER- 61	4.42	0	Hydrophobic	false
C1W	CG2	ILE- 62	3.81	0	Hydrophobic	false
C1K	CD1	ILE- 62	4.17	0	Hydrophobic	false
C1S	CG1	ILE- 62	3.92	0	Hydrophobic	false
C1W	CG	PRO- 63	4.48	0	Hydrophobic	false
C1W	CB	PHE- 66	4.36	0	Hydrophobic	false
C1P	CD2	LEU- 69	3.57	0	Hydrophobic	false
C1K	CD1	ILE- 112	3.8	0	Hydrophobic	false
N1G	O	ILE- 112	2.95	125.92	H-Bond (Ligand Donor)	false
C1X	C5N	NDP- 193	3.55	0	Hydrophobic	false
C1H	C4N	NDP- 193	3.96	0	Hydrophobic	false