scPDB - 3ght entry

Protein Data Bank Entry:

PDB ID : 3ght

Resolution :1.100 Å

Experimental Method : X-ray

Deposition Date : 2009-03-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aldose reductase
ID:	ALDR_HUMAN
AC:	P15121
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.1.1.21

Chains:

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

Ligand binding site composition:

B-Factor:	8.260
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.057	357.750

% Hydrophobic	% Polar
67.92	32.08
According to VolSite

Ligand :

HET Code:	LDT
Formula:	C16H11BrF2NO3S
Molecular weight:	415.229 g/mol
DrugBank ID:	DB08084
Buried Surface Area:	73.73 %
Polar Surface area:	93.48 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
16.5526	-7.19138	15.0185

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
C20	CE2	TRP- 20	3.6	0	Hydrophobic	false
C6	CG2	VAL- 47	4.06	0	Hydrophobic	false
F9	CG1	VAL- 47	3.67	0	Hydrophobic	false
F9	CD1	TYR- 48	3.6	0	Hydrophobic	false
C20	CE1	TYR- 48	4.23	0	Hydrophobic	false
O33	OH	TYR- 48	2.82	160.06	H-Bond (Protein Donor)	false
O33	NE2	HIS- 110	2.69	153.38	H-Bond (Protein Donor)	false
BR8	CE3	TRP- 111	3.86	0	Hydrophobic	false
C13	CZ2	TRP- 111	3.62	0	Hydrophobic	false
F14	CH2	TRP- 111	3.27	0	Hydrophobic	false
C25	CB	TRP- 111	4.43	0	Hydrophobic	false
O34	NE1	TRP- 111	3.05	154.78	H-Bond (Protein Donor)	false
DuAr	DuAr	TRP- 111	3.46	0	Aromatic Face/Face	false
BR8	CG2	THR- 113	3.91	0	Hydrophobic	false
BR8	CZ	PHE- 115	3.97	0	Hydrophobic	false
C20	SG	CYS- 298	4.18	0	Hydrophobic	false
C24	CB	LEU- 300	4.04	0	Hydrophobic	false
C26	CD2	LEU- 300	4.17	0	Hydrophobic	false
F14	CB	LEU- 300	3.54	0	Hydrophobic	false
BR8	CB	CYS- 303	3.99	0	Hydrophobic	false
C25	SG	CYS- 303	4.16	0	Hydrophobic	false
C28	CB	CYS- 303	4.45	0	Hydrophobic	false
C20	C4N	NDP- 318	3.61	0	Hydrophobic	false