scPDB - 3jsu entry

Protein Data Bank Entry:

PDB ID : 3jsu

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2009-09-11

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:	D9N170_PLAFA
AC:	D9N170
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	5833
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	42.515
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.508	634.500

% Hydrophobic	% Polar
68.62	31.38
According to VolSite

Ligand :

HET Code:	KA5
Formula:	C17H18ClN5O2
Molecular weight:	359.810 g/mol
DrugBank ID:	-
Buried Surface Area:	67.74 %
Polar Surface area:	108.31 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
27.4395	6.1846	59.8612

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
N12	O	ILE- 14	3	150.55	H-Bond (Ligand Donor)	false
C8	CD1	LEU- 46	3.98	0	Hydrophobic	false
C15	CD1	LEU- 46	4.17	0	Hydrophobic	false
C21	CD1	LEU- 46	4.44	0	Hydrophobic	false
C23	CD1	LEU- 46	4.19	0	Hydrophobic	false
N1	OD2	ASP- 54	2.88	165.05	H-Bond (Ligand Donor)	false
N11	OD1	ASP- 54	2.89	173.11	H-Bond (Ligand Donor)	false
C7	SD	MET- 55	3.91	0	Hydrophobic	false
C20	CE	MET- 55	3.38	0	Hydrophobic	false
CL13	CZ	PHE- 58	3.83	0	Hydrophobic	false
DuAr	DuAr	PHE- 58	3.92	0	Aromatic Face/Face	false
C16	CG1	ILE- 112	4.1	0	Hydrophobic	false
C18	CG2	ILE- 112	3.78	0	Hydrophobic	false
C20	CG	PRO- 113	4.45	0	Hydrophobic	false
C25	CB	PHE- 116	3.58	0	Hydrophobic	false
C25	CD2	LEU- 119	3.64	0	Hydrophobic	false
N12	O	LEU- 164	3.38	136.59	H-Bond (Ligand Donor)	false
CL13	CB	LEU- 164	3.83	0	Hydrophobic	false
CL13	C4N	NDP- 610	3.68	0	Hydrophobic	false