scPDB - 3v35 entry

Protein Data Bank Entry:

PDB ID : 3v35

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2011-12-13

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:	10.075
Number of residues:	21
Including
Standard Amino Acids:	13
Non Standard Amino Acids:	7
Water Molecules:	1
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.508	320.625

% Hydrophobic	% Polar
56.84	43.16
According to VolSite

Ligand :

HET Code:	NTI
Formula:	C12H9N3O5S
Molecular weight:	307.282 g/mol
DrugBank ID:	DB00507
Buried Surface Area:	31.34 %
Polar Surface area:	142.35 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-7.24976	11.2835	19.0744

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
O5	NE1	TRP- 111	3.37	139.11	H-Bond (Protein Donor)	false
C8	CB	PRO- 218	3.78	0	Hydrophobic	false
C2	CG	PRO- 218	3.65	0	Hydrophobic	false
C12	CE3	TRP- 219	4.16	0	Hydrophobic	false