scPDB - 4ky4 entry

Protein Data Bank Entry:

PDB ID : 4ky4

Resolution :2.790 Å

Experimental Method : X-ray

Deposition Date : 2013-05-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bifunctional dihydrofolate reductase-thymidylate synthase
ID:	DRTS_TOXGO
AC:	Q07422
Organism:	Toxoplasma gondii
Reign:	Eukaryota
TaxID:	5811
EC Number:	1.5.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	99.957
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.389	675.000

% Hydrophobic	% Polar
71.50	28.50
According to VolSite

Ligand :

HET Code:	04J
Formula:	C19H18N8O5
Molecular weight:	438.397 g/mol
DrugBank ID:	DB08878
Buried Surface Area:	59.98 %
Polar Surface area:	224.98 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	3
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
25.3511	-31.2716	-27.073

Binding mode :

What is Poseview ?

2D View
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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
C15	CD1	LEU- 23	4.5	0	Hydrophobic	false
N3	OD1	ASP- 31	3	141.69	H-Bond (Ligand Donor)	false
NA2	OD1	ASP- 31	2.91	146.92	H-Bond (Ligand Donor)	false
NA4	OD2	ASP- 31	2.6	122.74	H-Bond (Ligand Donor)	false
CB	CD1	PHE- 32	3.82	0	Hydrophobic	false
C16	CE1	PHE- 32	2.75	0	Hydrophobic	false
O1	OG	SER- 36	3.21	143.1	H-Bond (Protein Donor)	false
C13	CG	MET- 87	4.12	0	Hydrophobic	false
C12	CE	MET- 87	3.83	0	Hydrophobic	false
CG	CE1	PHE- 91	4.08	0	Hydrophobic	false
NA2	OG1	THR- 172	2.97	135.74	H-Bond (Ligand Donor)	false