scPDB - 4elg entry

Protein Data Bank Entry:

PDB ID : 4elg

Resolution :2.100 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
F	100 %

Ligand binding site composition:

B-Factor:	37.042
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.413	1002.375

% Hydrophobic	% Polar
54.55	45.45
According to VolSite

Ligand :

HET Code:	52J
Formula:	C28H32N6O3
Molecular weight:	500.592 g/mol
DrugBank ID:	-
Buried Surface Area:	62.09 %
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:	8

Mass center Coordinates

X	Y	Z
-21.3799	0.403297	40.7265

Binding mode :

What is Poseview ?

2D View
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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
N01	O	MET- 6	2.52	173.86	H-Bond (Ligand Donor)	false
C09	CG	LEU- 21	3.44	0	Hydrophobic	false
C12	CD1	LEU- 21	4.14	0	Hydrophobic	false
C07	CD1	LEU- 21	3.64	0	Hydrophobic	false
N33	OE1	GLU- 28	2.95	151.77	H-Bond (Ligand Donor)	false
N35	OE1	GLU- 28	3.19	137.14	H-Bond (Ligand Donor)	false
C12	CD1	LEU- 29	4.46	0	Hydrophobic	false
C21	CB	LEU- 29	4.19	0	Hydrophobic	false
C23	CB	LEU- 29	4.43	0	Hydrophobic	false
C13	CD2	LEU- 29	3.82	0	Hydrophobic	false
C19	CG1	VAL- 32	4	0	Hydrophobic	false
C21	CB	LYS- 33	4.32	0	Hydrophobic	false
C27	CG	LYS- 33	4.02	0	Hydrophobic	false
C37	CD	LYS- 33	3.63	0	Hydrophobic	false
C25	CB	LYS- 33	4.22	0	Hydrophobic	false
C29	CD	LYS- 33	3.65	0	Hydrophobic	false
C26	CD1	LEU- 41	4.48	0	Hydrophobic	false
C09	CB	ALA- 50	4.46	0	Hydrophobic	false
C10	CG1	ILE- 51	3.63	0	Hydrophobic	false
O30	NH1	ARG- 53	2.76	126.58	H-Bond (Protein Donor)	false
O30	NH2	ARG- 53	2.75	126.85	H-Bond (Protein Donor)	false
C19	CD2	LEU- 55	3.9	0	Hydrophobic	false
C25	CD1	LEU- 55	3.42	0	Hydrophobic	false
C24	CD2	LEU- 55	3.71	0	Hydrophobic	false
C26	CB	LEU- 55	3.42	0	Hydrophobic	false
C28	CG	PRO- 56	4.48	0	Hydrophobic	false
C27	CD	ARG- 58	3.32	0	Hydrophobic	false
N01	O	PHE- 96	2.94	140.22	H-Bond (Ligand Donor)	false
C04	CE2	PHE- 96	3.78	0	Hydrophobic	false
C19	CZ	PHE- 96	4.33	0	Hydrophobic	false
C31	CE2	PHE- 96	3.26	0	Hydrophobic	false