scPDB - 3r33 entry

Protein Data Bank Entry:

PDB ID : 3r33

Resolution :2.090 Å

Experimental Method : X-ray

Deposition Date : 2011-03-15

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_ECOLI
AC:	P0ABQ4
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	1.5.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	6.987
Number of residues:	21
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	NDP
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
0.184	621.000

% Hydrophobic	% Polar
49.46	50.54
According to VolSite

Ligand :

HET Code:	6ME
Formula:	C9H14N4
Molecular weight:	178.234 g/mol
DrugBank ID:	-
Buried Surface Area:	69 %
Polar Surface area:	77.81 Å2

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

Mass center Coordinates

X	Y	Z
2.38354	-3.07823	-10.5028

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
NA4	O	ILE- 5	2.92	168.25	H-Bond (Ligand Donor)	false
C7	SD	MET- 20	4.08	0	Hydrophobic	false
C13	CE	MET- 20	4.01	0	Hydrophobic	false
N1	OD2	ASP- 27	2.67	161.35	H-Bond (Ligand Donor)	false
NA2	OD1	ASP- 27	2.77	165.04	H-Bond (Ligand Donor)	false
NA2	OD2	ASP- 27	3.43	125.02	H-Bond (Ligand Donor)	false
C8	CD2	LEU- 28	3.72	0	Hydrophobic	false
C5	CE1	PHE- 31	3.92	0	Hydrophobic	false
C6	CE2	PHE- 31	3.8	0	Hydrophobic	false
C7	CD2	PHE- 31	4.43	0	Hydrophobic	false
C8	CG	PHE- 31	4.16	0	Hydrophobic	false
C13	CG2	ILE- 50	3.78	0	Hydrophobic	false
NA4	O	ILE- 94	2.88	134.25	H-Bond (Ligand Donor)	false
C5	C4N	NDP- 1160	3.78	0	Hydrophobic	false