scPDB - 2j3i entry

Protein Data Bank Entry:

PDB ID : 2j3i

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2006-08-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NADPH-dependent oxidoreductase 2-alkenal reductase
ID:	P1_ARATH
AC:	Q39172
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	1.3.1.74

Chains:

Chain Name:	Percentage of Residues within binding site
A	2 %
B	98 %

Ligand binding site composition:

B-Factor:	21.959
Number of residues:	57
Including
Standard Amino Acids:	57
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.585	1177.875

% Hydrophobic	% Polar
51.58	48.42
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	64.28 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
16.6522	10.0037	49.7536

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
C3D	CB	PRO- 1052	3.23	0	Hydrophobic	false
C5N	SD	MET- 1138	3.9	0	Hydrophobic	false
C4N	CG2	THR- 1142	3.94	0	Hydrophobic	false
O3B	O	SER- 1165	3.13	125.47	H-Bond (Ligand Donor)	false
O1N	N	VAL- 1168	2.8	150.55	H-Bond (Protein Donor)	false
C5D	CG2	VAL- 1168	3.96	0	Hydrophobic	false
O1X	N	GLY- 1188	2.89	122.06	H-Bond (Protein Donor)	false
O3X	N	GLY- 1188	2.88	120.73	H-Bond (Protein Donor)	false
O2X	N	SER- 1189	3.43	141.27	H-Bond (Protein Donor)	false
O3B	NZ	LYS- 1192	2.75	168.69	H-Bond (Protein Donor)	false
O3X	OH	TYR- 1208	3.22	120.21	H-Bond (Protein Donor)	false
C4D	CB	ASN- 1232	4.05	0	Hydrophobic	false
C3N	SG	CYS- 1254	3.71	0	Hydrophobic	false
C3N	SG	CYS- 1254	4.22	0	Hydrophobic	false
C3D	CD1	ILE- 1257	4.15	0	Hydrophobic	false
N7N	O	PHE- 1284	2.93	163.78	H-Bond (Ligand Donor)	false
O7N	N	VAL- 1286	3.15	146.82	H-Bond (Protein Donor)	false
C4N	CG1	VAL- 1286	4.09	0	Hydrophobic	false