scPDB - 2blb entry

Protein Data Bank Entry:

PDB ID : 2blb

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2005-03-03

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_PLAVI
AC:	O02604
Organism:	Plasmodium vivax
Reign:	Eukaryota
TaxID:	5855
EC Number:	1.5.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	38.583
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.421	550.125

% Hydrophobic	% Polar
67.48	32.52
According to VolSite

Ligand :

HET Code:	CP7
Formula:	C12H14N4
Molecular weight:	214.266 g/mol
DrugBank ID:	DB07577
Buried Surface Area:	70.44 %
Polar Surface area:	77.81 Å2

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

Mass center Coordinates

X	Y	Z
28.4333	2.88956	12.0106

Binding mode :

What is Poseview ?

2D View
3D View

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
N13	O	ILE- 13	3.05	169.45	H-Bond (Ligand Donor)	false
N14	O	CYS- 14	3.34	121.33	H-Bond (Ligand Donor)	false
C15	CD1	LEU- 45	4.32	0	Hydrophobic	false
C12	CD2	LEU- 45	3.9	0	Hydrophobic	false
N6	OD2	ASP- 53	2.89	157.3	H-Bond (Ligand Donor)	false
N14	OD1	ASP- 53	3.12	164.98	H-Bond (Ligand Donor)	false
C16	SD	MET- 54	4.34	0	Hydrophobic	false
C16	CB	PHE- 57	3.68	0	Hydrophobic	false
C10	CB	SER- 117	4.29	0	Hydrophobic	false
C10	CD1	ILE- 121	4.46	0	Hydrophobic	false
N13	O	ILE- 173	2.8	131.7	H-Bond (Ligand Donor)	false
C9	CD1	ILE- 173	3.49	0	Hydrophobic	false
N14	O	HOH- 2045	3.31	138.92	H-Bond (Ligand Donor)	false