scPDB - 4elf entry

Protein Data Bank Entry:

PDB ID : 4elf

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2012-04-10

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:	34.499
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.315	1090.125

% Hydrophobic	% Polar
51.39	48.61
According to VolSite

Ligand :

HET Code:	35I
Formula:	C27H27F3N6O3
Molecular weight:	540.537 g/mol
DrugBank ID:	-
Buried Surface Area:	61.03 %
Polar Surface area:	128.95 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
17.4101	-4.78818	1.53905

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
N38	O	MET- 6	2.77	169.46	H-Bond (Ligand Donor)	false
C22	CD1	LEU- 21	4.07	0	Hydrophobic	false
C24	CD1	LEU- 21	3.93	0	Hydrophobic	false
C25	CG	LEU- 21	3.55	0	Hydrophobic	false
C27	CG	LEU- 21	4.02	0	Hydrophobic	false
C28	CD2	LEU- 21	3.68	0	Hydrophobic	false
N33	OE1	GLU- 28	2.87	155.25	H-Bond (Ligand Donor)	false
N35	OE1	GLU- 28	3.16	136.73	H-Bond (Ligand Donor)	false
N35	OE2	GLU- 28	2.64	156.1	H-Bond (Ligand Donor)	false
C13	CB	LEU- 29	4.05	0	Hydrophobic	false
F16	CB	LEU- 29	3.68	0	Hydrophobic	false
C24	CD1	LEU- 29	4.48	0	Hydrophobic	false
C39	CD2	LEU- 29	4.36	0	Hydrophobic	false
F18	CG	GLN- 30	3.48	0	Hydrophobic	false
C05	CG1	VAL- 32	4.16	0	Hydrophobic	false
C05	CB	LYS- 33	4.28	0	Hydrophobic	false
C08	CG	LYS- 33	3.69	0	Hydrophobic	false
C27	CB	ALA- 50	3.93	0	Hydrophobic	false
C21	CG1	ILE- 51	3.49	0	Hydrophobic	false
C39	CD1	ILE- 51	3.91	0	Hydrophobic	false
C05	CD1	LEU- 55	3.93	0	Hydrophobic	false
C07	CB	LEU- 55	3.85	0	Hydrophobic	false
C11	CD2	LEU- 55	3.58	0	Hydrophobic	false
C09	CG	PRO- 56	3.63	0	Hydrophobic	false
C07	CD	ARG- 58	4	0	Hydrophobic	false
C30	CZ	PHE- 96	3.66	0	Hydrophobic	false
N38	O	PHE- 96	2.8	136.74	H-Bond (Ligand Donor)	false