scPDB - 3qlr entry

Protein Data Bank Entry:

PDB ID : 3qlr

Resolution :2.150 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
B	100 %

Ligand binding site composition:

B-Factor:	19.503
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.504	570.375

% Hydrophobic	% Polar
65.09	34.91
According to VolSite

Ligand :

HET Code:	QLR
Formula:	C19H24N4O3
Molecular weight:	356.419 g/mol
DrugBank ID:	-
Buried Surface Area:	59.55 %
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
19.1395	-36.9117	12.3688

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
NAG	O	ILE- 9	3.05	162.03	H-Bond (Ligand Donor)	false
CAE	CE	MET- 25	3.85	0	Hydrophobic	false
CAH	SD	MET- 25	4.44	0	Hydrophobic	false
CAI	CE	MET- 25	4.49	0	Hydrophobic	false
CAJ	CE	MET- 25	4.3	0	Hydrophobic	false
N1	OE2	GLU- 32	3.41	130.35	H-Bond (Ligand Donor)	false
N1	OE1	GLU- 32	2.6	162.06	H-Bond (Ligand Donor)	false
NAF	OE2	GLU- 32	2.74	169.62	H-Bond (Ligand Donor)	false
CAC	CG2	ILE- 33	3.84	0	Hydrophobic	false
CAE	CG1	ILE- 33	4.3	0	Hydrophobic	false
C5	CB	PHE- 36	4.4	0	Hydrophobic	false
CAC	CD2	PHE- 36	3.64	0	Hydrophobic	false
CAE	CB	PHE- 36	4.11	0	Hydrophobic	false
CAH	CE1	PHE- 36	3.93	0	Hydrophobic	false
CAI	CZ	PHE- 36	4.32	0	Hydrophobic	false
CAL	CZ	PHE- 36	4.38	0	Hydrophobic	false
C5	CD1	PHE- 36	3.45	0	Hydrophobic	false
CAA	SD	MET- 54	4.27	0	Hydrophobic	false
CAA	CG2	THR- 58	3.39	0	Hydrophobic	false
CAB	CB	SER- 61	4.2	0	Hydrophobic	false
CAA	CD1	ILE- 62	3.59	0	Hydrophobic	false
CAJ	CG1	ILE- 62	4.48	0	Hydrophobic	false
NAG	O	ILE- 112	3.19	127.24	H-Bond (Ligand Donor)	false
CAL	CD1	ILE- 112	3.66	0	Hydrophobic	false
CAZ	C5N	NDP- 193	4.08	0	Hydrophobic	false
CAH	C4N	NDP- 193	3.73	0	Hydrophobic	false