scPDB - 1dg7 entry

Protein Data Bank Entry:

PDB ID : 1dg7

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 1999-11-23

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_MYCTU
AC:	P9WNX1
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	1.5.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	18.730
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.967	499.500

% Hydrophobic	% Polar
56.08	43.92
According to VolSite

Ligand :

HET Code:	WRB
Formula:	C14H22BrN5O2
Molecular weight:	372.261 g/mol
DrugBank ID:	DB04007
Buried Surface Area:	64.62 %
Polar Surface area:	101.68 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	4
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
5.11814	25.9357	11.7429

Binding mode :

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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
NH2	O	ILE- 5	2.81	154.87	H-Bond (Ligand Donor)	false
CM2	CB	ALA- 7	4.14	0	Hydrophobic	false
CM2	CD1	ILE- 20	3.57	0	Hydrophobic	false
NH1	OD1	ASP- 27	2.97	145.55	H-Bond (Ligand Donor)	false
C16	CG	GLN- 28	4.4	0	Hydrophobic	false
C8	CZ	PHE- 31	3.53	0	Hydrophobic	false
CM1	CG	PHE- 31	4.12	0	Hydrophobic	false
C9	CG2	THR- 46	3.93	0	Hydrophobic	false
C10	CD2	LEU- 50	3.68	0	Hydrophobic	false
C12	CD2	LEU- 50	3.76	0	Hydrophobic	false
BR	CG	PRO- 51	3.95	0	Hydrophobic	false
C14	CG	PRO- 51	3.77	0	Hydrophobic	false
BR	CG2	VAL- 54	4.05	0	Hydrophobic	false
C16	CG2	VAL- 54	3.87	0	Hydrophobic	false
C15	CD2	LEU- 57	3.79	0	Hydrophobic	false
NH2	O	ILE- 94	2.9	139.91	H-Bond (Ligand Donor)	false
C8	CD1	ILE- 94	4.09	0	Hydrophobic	false
C8	C4N	NDP- 201	4.17	0	Hydrophobic	false
C9	C5N	NDP- 201	4.04	0	Hydrophobic	false
CM2	C3N	NDP- 201	4.14	0	Hydrophobic	false
NH1	O	HOH- 207	3.01	134.41	H-Bond (Ligand Donor)	false