scPDB - 2fzj entry

Protein Data Bank Entry:

PDB ID : 2fzj

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2006-02-09

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_MOUSE
AC:	P00375
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	1.5.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	20.238
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.196	499.500

% Hydrophobic	% Polar
68.92	31.08
According to VolSite

Ligand :

HET Code:	DH3
Formula:	C19H21N4O4
Molecular weight:	369.394 g/mol
DrugBank ID:	-
Buried Surface Area:	65.5 %
Polar Surface area:	136.41 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
5.83026	-3.05941	12.9868

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
N4	O	ILE- 7	3.1	151.97	H-Bond (Ligand Donor)	false
C5'	CD1	LEU- 22	4.05	0	Hydrophobic	false
C3'	CD2	LEU- 22	4	0	Hydrophobic	false
N2	OE1	GLU- 30	3.09	167.82	H-Bond (Ligand Donor)	false
N1	OE2	GLU- 30	3.1	177.97	H-Bond (Ligand Donor)	false
C53	CE1	PHE- 31	3.74	0	Hydrophobic	false
C54	CD1	PHE- 31	3.76	0	Hydrophobic	false
C1	CG	PHE- 31	4.07	0	Hydrophobic	false
C3	CB	PHE- 31	4.3	0	Hydrophobic	false
C5'	CZ	PHE- 31	3.48	0	Hydrophobic	false
C51	CE1	PHE- 34	3.92	0	Hydrophobic	false
C7	CE2	PHE- 34	4.36	0	Hydrophobic	false
O10	NE2	GLN- 35	2.78	135	H-Bond (Protein Donor)	false
O9	NE2	GLN- 35	3.45	159.5	H-Bond (Protein Donor)	false
C4B	CB	SER- 59	3.53	0	Hydrophobic	false
C4B	CG1	ILE- 60	3.89	0	Hydrophobic	false
C4'	CG1	ILE- 60	4.24	0	Hydrophobic	false
C7	CD2	LEU- 67	4.47	0	Hydrophobic	false
O10	NZ	LYS- 68	2.85	164.21	H-Bond (Protein Donor)	false
O10	CZ	ARG- 70	3.92	0	Ionic (Protein Cationic)	false
O9	CZ	ARG- 70	3.21	0	Ionic (Protein Cationic)	false
O10	NH2	ARG- 70	2.87	156.96	H-Bond (Protein Donor)	false
O9	NH2	ARG- 70	2.87	138.76	H-Bond (Protein Donor)	false
O9	NH1	ARG- 70	2.7	148.47	H-Bond (Protein Donor)	false
N4	O	VAL- 115	2.58	125.84	H-Bond (Ligand Donor)	false
C51	C4N	NDP- 187	3.71	0	Hydrophobic	false