scPDB - 1ia4 entry

Protein Data Bank Entry:

PDB ID : 1ia4

Resolution :1.850 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:	20.119
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)
1.416	847.125

% Hydrophobic	% Polar
54.18	45.82
According to VolSite

Ligand :

HET Code:	TQ6
Formula:	C18H19N5OS
Molecular weight:	353.441 g/mol
DrugBank ID:	DB02001
Buried Surface Area:	65.84 %
Polar Surface area:	115.59 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
10.1839	36.4482	15.7351

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
N12	O	ILE- 9	2.94	173.41	H-Bond (Ligand Donor)	false
C36	CD1	ILE- 19	4.15	0	Hydrophobic	false
C23	SD	MET- 25	4.06	0	Hydrophobic	false
C24	CG	MET- 25	3.99	0	Hydrophobic	false
C10	CE	MET- 25	3.67	0	Hydrophobic	false
N4	OE2	GLU- 32	3.34	130.67	H-Bond (Ligand Donor)	false
N4	OE1	GLU- 32	2.6	162.39	H-Bond (Ligand Donor)	false
N11	OE2	GLU- 32	2.65	172.66	H-Bond (Ligand Donor)	false
C9	CG1	ILE- 33	4.43	0	Hydrophobic	false
C7	CB	PHE- 36	4.47	0	Hydrophobic	false
C9	CB	PHE- 36	3.96	0	Hydrophobic	false
S21	CZ	PHE- 36	4.12	0	Hydrophobic	false
C27	CG2	THR- 58	3.45	0	Hydrophobic	false
N12	O	ILE- 112	2.9	128.44	H-Bond (Ligand Donor)	false
S21	CB	ILE- 112	4.25	0	Hydrophobic	false
C36	CB	ALA- 115	4.38	0	Hydrophobic	false
C36	CG2	THR- 147	3.8	0	Hydrophobic	false
C32	C5D	NDP- 195	4.22	0	Hydrophobic	false