scPDB - 2ipw entry

Protein Data Bank Entry:

PDB ID : 2ipw

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2006-10-12

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:	11.992
Number of residues:	18
Including
Standard Amino Acids:	17
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.539	324.000

% Hydrophobic	% Polar
55.21	44.79
According to VolSite

Ligand :

HET Code:	2CL
Formula:	C8H5Cl2O2
Molecular weight:	204.030 g/mol
DrugBank ID:	-
Buried Surface Area:	53.29 %
Polar Surface area:	40.12 Å2

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

Mass center Coordinates

X	Y	Z
17.7639	24.5727	62.8221

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
C7	CE2	TRP- 20	3.53	0	Hydrophobic	false
CL1	CH2	TRP- 20	3.63	0	Hydrophobic	false
CL2	CE2	TRP- 20	4.36	0	Hydrophobic	false
C2	CZ2	TRP- 20	3.45	0	Hydrophobic	false
CL2	CG1	VAL- 47	3.66	0	Hydrophobic	false
C7	CE1	TYR- 48	4.04	0	Hydrophobic	false
CL2	CE1	TYR- 48	4.12	0	Hydrophobic	false
O2	OH	TYR- 48	2.99	162.04	H-Bond (Protein Donor)	false
O2	NE2	HIS- 110	2.58	148.64	H-Bond (Protein Donor)	false
O1	NE1	TRP- 111	2.99	164.51	H-Bond (Protein Donor)	false
CL1	CB	ALA- 298	3.38	0	Hydrophobic	false
C7	C4N	NAP- 316	3.91	0	Hydrophobic	false
CL1	C4N	NAP- 316	4.12	0	Hydrophobic	false