scPDB - 3iro entry

Protein Data Bank Entry:

PDB ID : 3iro

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2009-08-24

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_TRYCR
AC:	Q27793
Organism:	Trypanosoma cruzi
Reign:	Eukaryota
TaxID:	5693
EC Number:	1.5.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	37.238
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.304	627.750

% Hydrophobic	% Polar
62.90	37.10
According to VolSite

Ligand :

HET Code:	2CY
Formula:	C17H17FN4O2
Molecular weight:	328.341 g/mol
DrugBank ID:	-
Buried Surface Area:	58.64 %
Polar Surface area:	96.28 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
46.198	-1.42908	35.6235

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
N12	O	VAL- 26	2.7	152	H-Bond (Ligand Donor)	false
N11	O	VAL- 27	2.97	140.42	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 48	2.88	139.2	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 48	2.81	151.31	H-Bond (Ligand Donor)	false
N11	OD1	ASP- 48	2.72	148.26	H-Bond (Ligand Donor)	false
C9	SD	MET- 49	3.25	0	Hydrophobic	false
C5	CB	PHE- 52	4.18	0	Hydrophobic	false
C14	CZ	PHE- 52	3.54	0	Hydrophobic	false
C10	CB	PHE- 52	3.99	0	Hydrophobic	false
C15	CG2	THR- 80	3.5	0	Hydrophobic	false
C16	CG1	ILE- 84	4.46	0	Hydrophobic	false
C18	CG1	ILE- 84	3.95	0	Hydrophobic	false
C19	CD2	LEU- 91	4.03	0	Hydrophobic	false
N12	O	ILE- 154	3.14	139.83	H-Bond (Ligand Donor)	false
C14	CB	ILE- 154	3.94	0	Hydrophobic	false
C15	CD1	ILE- 154	3.94	0	Hydrophobic	false
N11	OG1	THR- 178	3.19	120.34	H-Bond (Ligand Donor)	false
C15	C5N	NDP- 701	4.24	0	Hydrophobic	false