scPDB - 1pl6 entry

Protein Data Bank Entry:

PDB ID : 1pl6

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2003-06-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Sorbitol dehydrogenase
ID:	DHSO_HUMAN
AC:	Q00796
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.1.1.14

Chains:

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

Ligand binding site composition:

B-Factor:	18.538
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	NAD
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.470	462.375

% Hydrophobic	% Polar
52.55	47.45
According to VolSite

Ligand :

HET Code:	572
Formula:	C11H19N5O3S
Molecular weight:	301.365 g/mol
DrugBank ID:	DB04478
Buried Surface Area:	64.34 %
Polar Surface area:	98.25 Å2

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

Mass center Coordinates

X	Y	Z
48.1331	9.49205	16.4809

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
C5	CB	SER- 46	3.84	0	Hydrophobic	false
C11	CG2	ILE- 56	3.56	0	Hydrophobic	false
C16	CG2	ILE- 56	4.49	0	Hydrophobic	false
C13	CE1	PHE- 59	3.54	0	Hydrophobic	false
C11	CD1	PHE- 59	3.4	0	Hydrophobic	false
C14	CZ	PHE- 118	3.86	0	Hydrophobic	false
C13	CG2	THR- 121	3.51	0	Hydrophobic	false
C18	CG	LEU- 274	3.48	0	Hydrophobic	false
C15	CE1	PHE- 297	3.66	0	Hydrophobic	false
C14	CD	ARG- 298	3.82	0	Hydrophobic	false
C19	CG	ARG- 298	4.03	0	Hydrophobic	false
O30	ZN	ZN- 402	2.43	0	Metal Acceptor	false
N3	ZN	ZN- 402	2.11	0	Metal Acceptor	false
DuAr	ZN	ZN- 402	3.49	94.69	Pi/Cation	false
C14	C4N	NAD- 408	4.11	0	Hydrophobic	false
C5	C2D	NAD- 408	4.47	0	Hydrophobic	false
C19	C3N	NAD- 408	3.86	0	Hydrophobic	false
C18	C3N	NAD- 408	4.26	0	Hydrophobic	false