scPDB - 1w78 entry

Protein Data Bank Entry:

PDB ID : 1w78

Resolution :1.820 Å

Experimental Method : X-ray

Deposition Date : 2004-08-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Dihydrofolate synthase/folylpolyglutamate synthase
ID:	FOLC_ECOLI
AC:	P08192
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	6.3.2.12

Chains:

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

Ligand binding site composition:

B-Factor:	12.926
Number of residues:	47
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	4
Water Molecules:	5
Cofactors:	ADP
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.992	745.875

% Hydrophobic	% Polar
50.68	49.32
According to VolSite

Ligand :

HET Code:	PD8
Formula:	C14H11N6O6P
Molecular weight:	390.248 g/mol
DrugBank ID:	DB03830
Buried Surface Area:	74.87 %
Polar Surface area:	204.58 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-3.71722	13.2981	27.3071

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
C11	CG1	ILE- 28	3.79	0	Hydrophobic	false
O1	N	ASP- 29	3.02	176.46	H-Bond (Protein Donor)	false
N3	O	ASP- 29	3.02	120.87	H-Bond (Ligand Donor)	false
O24	NZ	LYS- 60	2.88	144.84	H-Bond (Protein Donor)	false
O24	NZ	LYS- 60	2.88	0	Ionic (Protein Cationic)	false
O26	NZ	LYS- 60	3.32	0	Ionic (Protein Cationic)	false
C14	CB	SER- 83	4.05	0	Hydrophobic	false
C11	CB	PHE- 124	3.82	0	Hydrophobic	false
N3	OE2	GLU- 125	2.87	145.22	H-Bond (Ligand Donor)	false
N5	OE2	GLU- 125	3.2	132.77	H-Bond (Ligand Donor)	false
C21	CB	LEU- 149	4.18	0	Hydrophobic	false
N5	O	LEU- 153	3.04	125.71	H-Bond (Ligand Donor)	false
N6	N	ALA- 155	3.06	138.32	H-Bond (Protein Donor)	false
O19	MG	MG- 1422	2.28	0	Metal Acceptor	false
O24	MG	MG- 1422	2.07	0	Metal Acceptor	false
O26	MG	MG- 1423	1.98	0	Metal Acceptor	false