scPDB - 3sa1 entry

Protein Data Bank Entry:

PDB ID : 3sa1

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2011-06-02

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:	Q81R22_BACAN
AC:	Q81R22
Organism:	Bacillus anthracis
Reign:	Bacteria
TaxID:	1392
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	28.430
Number of residues:	34
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.741	529.875

% Hydrophobic	% Polar
57.96	42.04
According to VolSite

Ligand :

HET Code:	6DR
Formula:	C21H21N5O
Molecular weight:	359.424 g/mol
DrugBank ID:	-
Buried Surface Area:	69.14 %
Polar Surface area:	99.94 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
11.0901	10.5971	5.01056

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
NAD	O	MET- 6	3.23	149.09	H-Bond (Ligand Donor)	false
CAA	CB	ALA- 8	4.06	0	Hydrophobic	false
CAA	CD2	LEU- 21	3.54	0	Hydrophobic	false
CAB	CG	LEU- 21	4.19	0	Hydrophobic	false
CAN	CD1	LEU- 21	4.19	0	Hydrophobic	false
CAZ	CD1	LEU- 21	3.81	0	Hydrophobic	false
CAE	CD2	LEU- 21	4.04	0	Hydrophobic	false
CAA	CE2	TRP- 23	4.4	0	Hydrophobic	false
N3	OE1	GLU- 28	2.87	172.34	H-Bond (Ligand Donor)	false
NAC	OE2	GLU- 28	3.01	173.57	H-Bond (Ligand Donor)	false
CAJ	CG	LEU- 29	4.42	0	Hydrophobic	false
CAV	CD1	LEU- 29	4.44	0	Hydrophobic	false
CAB	CB	ALA- 50	3.69	0	Hydrophobic	false
CAB	CG1	ILE- 51	4.32	0	Hydrophobic	false
CAX	CG1	ILE- 51	3.7	0	Hydrophobic	false
CAZ	CG1	ILE- 51	3.79	0	Hydrophobic	false
CAI	CD2	LEU- 55	3.93	0	Hydrophobic	false
CAJ	CD1	LEU- 55	4.38	0	Hydrophobic	false
CAE	CE2	PHE- 96	4.37	0	Hydrophobic	false
CAF	CZ	PHE- 96	4.18	0	Hydrophobic	false
CAB	C2D	NAP- 207	4.1	0	Hydrophobic	false
CAO	C5N	NAP- 207	4.07	0	Hydrophobic	false
CAF	C4N	NAP- 207	3.56	0	Hydrophobic	false