scPDB - 2ikj entry

Protein Data Bank Entry:

PDB ID : 2ikj

Resolution :1.550 Å

Experimental Method : X-ray

Deposition Date : 2006-10-02

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:	12.488
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.877	374.625

% Hydrophobic	% Polar
62.16	37.84
According to VolSite

Ligand :

HET Code:	393
Formula:	C16H12ClN2O6
Molecular weight:	363.729 g/mol
DrugBank ID:	DB07030
Buried Surface Area:	77.95 %
Polar Surface area:	124.28 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
16.5926	-6.7782	14.7263

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
C18	CD2	TRP- 20	3.59	0	Hydrophobic	false
C15	CE2	TRP- 20	3.38	0	Hydrophobic	false
C12	CG2	VAL- 47	4.29	0	Hydrophobic	false
CL1	CG1	VAL- 47	3.93	0	Hydrophobic	false
CL1	CD1	TYR- 48	3.78	0	Hydrophobic	false
C18	CE1	TYR- 48	4.3	0	Hydrophobic	false
O20	OH	TYR- 48	2.77	160.91	H-Bond (Protein Donor)	false
C24	SG	CYS- 80	4.38	0	Hydrophobic	false
O20	NE2	HIS- 110	2.69	153.84	H-Bond (Protein Donor)	false
O21	NE1	TRP- 111	2.98	160.52	H-Bond (Protein Donor)	false
DuAr	DuAr	TRP- 111	3.5	0	Aromatic Face/Face	false
C25	CB	TRP- 111	4.18	0	Hydrophobic	false
C18	SG	CYS- 298	4.08	0	Hydrophobic	false
O4	N	LEU- 300	3.4	143.65	H-Bond (Protein Donor)	false
C5	CG	LEU- 300	3.78	0	Hydrophobic	false
C6	CD1	LEU- 300	3.66	0	Hydrophobic	false
C25	SG	CYS- 303	3.71	0	Hydrophobic	false
C18	C4N	NAP- 500	3.45	0	Hydrophobic	false