scPDB - 2d32 entry

Protein Data Bank Entry:

PDB ID : 2d32

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2005-09-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glutamate--cysteine ligase
ID:	GSH1_ECOLI
AC:	P0A6W9
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	6.3.2.2

Chains:

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

Ligand binding site composition:

B-Factor:	43.261
Number of residues:	36
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	3
Water Molecules:	1
Cofactors:
Metals:	MG MG MG

Cavity properties

Ligandability	Volume (Å3)
0.043	283.500

% Hydrophobic	% Polar
52.38	47.62
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	63.86 %
Polar Surface area:	322.68 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
14.5793	78.4712	6.38313

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
C3'	CG2	ILE- 69	3.64	0	Hydrophobic	false
O3'	O	THR- 70	2.85	157.81	H-Bond (Ligand Donor)	false
O2'	O	THR- 70	2.69	172.97	H-Bond (Ligand Donor)	false
C2'	CB	VAL- 72	4.3	0	Hydrophobic	false
C4'	CB	ASN- 152	4.36	0	Hydrophobic	false
C1'	CB	ASN- 152	3.67	0	Hydrophobic	false
N6	OG	SER- 154	3.38	126.04	H-Bond (Ligand Donor)	false
N1	OG	SER- 154	2.6	152.6	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 306	2.81	153.27	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 306	2.81	0	Ionic (Protein Cationic)	false
N6	OE2	GLU- 325	3.48	143.97	H-Bond (Ligand Donor)	false
C1'	CE2	TYR- 326	4.34	0	Hydrophobic	false
DuAr	DuAr	TYR- 326	3.98	0	Aromatic Face/Face	false
O3G	MG	MG- 2523	2.3	0	Metal Acceptor	false
O1B	MG	MG- 2523	2.66	0	Metal Acceptor	false
O1G	MG	MG- 2524	2.18	0	Metal Acceptor	false
O2A	MG	MG- 2524	2.07	0	Metal Acceptor	false
O3G	O	HOH- 2575	2.85	162.37	H-Bond (Protein Donor)	false