scPDB - 1lj8 entry

Protein Data Bank Entry:

PDB ID : 1lj8

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2002-04-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mannitol dehydrogenase
ID:	O08355_PSEFL
AC:	O08355
Organism:	Pseudomonas fluorescens
Reign:	Bacteria
TaxID:	294
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	14.813
Number of residues:	52
Including
Standard Amino Acids:	48
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.088	1302.750

% Hydrophobic	% Polar
36.01	63.99
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	59.17 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
43.2277	31.6019	20.8243

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
O2A	N	GLY- 36	3.04	154.57	H-Bond (Protein Donor)	false
O2N	N	PHE- 37	2.88	159.23	H-Bond (Protein Donor)	false
C3N	CB	PHE- 37	3.84	0	Hydrophobic	false
DuAr	DuAr	PHE- 37	3.46	0	Aromatic Face/Face	false
O2B	NH1	ARG- 66	3.23	161.79	H-Bond (Protein Donor)	false
C2B	CD	ARG- 66	4.18	0	Hydrophobic	false
O2B	OD1	ASP- 69	2.58	151.11	H-Bond (Ligand Donor)	false
C4D	CB	THR- 130	3.99	0	Hydrophobic	false
C5B	CG2	THR- 132	4.08	0	Hydrophobic	false
O3D	OE1	GLU- 133	2.7	147.94	H-Bond (Ligand Donor)	false
O2D	OD1	ASP- 190	2.78	161.58	H-Bond (Ligand Donor)	false
C2D	CB	ASN- 191	4.31	0	Hydrophobic	false
O2D	N	ASN- 191	2.94	159.65	H-Bond (Protein Donor)	false
C5N	CG2	VAL- 229	4.38	0	Hydrophobic	false
O7N	N	THR- 233	2.84	148.7	H-Bond (Protein Donor)	false
N7N	O	THR- 233	3.09	152	H-Bond (Ligand Donor)	false
O2N	O	HOH- 1509	2.81	155.52	H-Bond (Protein Donor)	false
N3A	O	HOH- 1542	2.97	179.97	H-Bond (Protein Donor)	false