scPDB - 1boz entry

Protein Data Bank Entry:

PDB ID : 1boz

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 1998-08-06

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_HUMAN
AC:	P00374
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.5.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	26.634
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.092	519.750

% Hydrophobic	% Polar
57.14	42.86
According to VolSite

Ligand :

HET Code:	PRD
Formula:	C17H20N6O2
Molecular weight:	340.380 g/mol
DrugBank ID:	DB02583
Buried Surface Area:	63.73 %
Polar Surface area:	112.41 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
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
30.61	14.9356	-1.0872

Binding mode :

What is Poseview ?

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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
N4'	O	ILE- 7	3.12	170.1	H-Bond (Ligand Donor)	false
N1'	OE2	GLU- 30	3.45	129.54	H-Bond (Ligand Donor)	false
N1'	OE1	GLU- 30	2.97	171.06	H-Bond (Ligand Donor)	false
N2'	OE2	GLU- 30	2.67	163.39	H-Bond (Ligand Donor)	false
C61	CZ	PHE- 34	4.21	0	Hydrophobic	false
O5'	NE2	GLN- 35	3.23	130.78	H-Bond (Protein Donor)	false
C61	CG2	THR- 56	4.19	0	Hydrophobic	false
C61	CG1	ILE- 60	4.06	0	Hydrophobic	false
C51	CG2	ILE- 60	4.1	0	Hydrophobic	false
C7'	CG1	ILE- 60	3.91	0	Hydrophobic	false
C6'	CG2	ILE- 60	4.12	0	Hydrophobic	false
C21	CG	PRO- 61	4.35	0	Hydrophobic	false
C3'	CG	PRO- 61	4.06	0	Hydrophobic	false
C51	CB	ASN- 64	4.04	0	Hydrophobic	false
N4'	O	VAL- 115	3.18	136.72	H-Bond (Ligand Donor)	false