scPDB - 1ia2 entry

Protein Data Bank Entry:

PDB ID : 1ia2

Resolution :1.820 Å

Experimental Method : X-ray

Deposition Date : 2001-03-22

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:	12.573
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.370	725.625

% Hydrophobic	% Polar
60.47	39.53
According to VolSite

Ligand :

HET Code:	TQ4
Formula:	C15H14N4S
Molecular weight:	282.363 g/mol
DrugBank ID:	DB04306
Buried Surface Area:	65.71 %
Polar Surface area:	103.11 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:	2

Mass center Coordinates

X	Y	Z
10.5299	36.6213	18.3641

Binding mode :

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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
N7	O	ILE- 9	3	177.21	H-Bond (Ligand Donor)	false
C8	CE	MET- 25	4.33	0	Hydrophobic	false
C23	SD	MET- 25	4.22	0	Hydrophobic	false
C12	SD	MET- 25	4.35	0	Hydrophobic	false
N6	OE1	GLU- 32	2.67	172.5	H-Bond (Ligand Donor)	false
N14	OE2	GLU- 32	2.92	171.99	H-Bond (Ligand Donor)	false
C8	CG1	ILE- 33	4.29	0	Hydrophobic	false
C2	CB	PHE- 36	4.43	0	Hydrophobic	false
C8	CB	PHE- 36	3.99	0	Hydrophobic	false
S20	CZ	PHE- 36	3.81	0	Hydrophobic	false
DuAr	DuAr	PHE- 36	3.95	0	Aromatic Face/Face	false
C26	CG2	THR- 58	3.8	0	Hydrophobic	false
C32	CB	SER- 61	3.72	0	Hydrophobic	false
C32	CG1	ILE- 62	3.54	0	Hydrophobic	false
N7	O	ILE- 112	3.16	133.05	H-Bond (Ligand Donor)	false
S20	CB	ILE- 112	4.15	0	Hydrophobic	false
C27	CD1	ILE- 112	4.13	0	Hydrophobic	false
S20	C4N	NDP- 195	3.87	0	Hydrophobic	false