scPDB - 2nvd entry

Protein Data Bank Entry:

PDB ID : 2nvd

Resolution :1.550 Å

Experimental Method : X-ray

Deposition Date : 2006-11-12

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:	12.206
Number of residues:	26
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.400	519.750

% Hydrophobic	% Polar
39.61	60.39
According to VolSite

Ligand :

HET Code:	ITB
Formula:	C14H7NO7S
Molecular weight:	333.273 g/mol
DrugBank ID:	DB08000
Buried Surface Area:	63.67 %
Polar Surface area:	143.09 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	0
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
17.8991	-7.9787	17.6611

Binding mode :

What is Poseview ?

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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
O23	NE1	TRP- 20	2.98	164.22	H-Bond (Protein Donor)	false
DuAr	DuAr	TRP- 20	3.66	0	Aromatic Face/Face	false
DuAr	DuAr	TRP- 20	3.69	0	Aromatic Face/Face	false
C8	CB	TRP- 20	4.43	0	Hydrophobic	false
O13	OH	TYR- 48	3.25	145.43	H-Bond (Protein Donor)	false
C20	CH2	TRP- 79	4.31	0	Hydrophobic	false
O13	NE2	HIS- 110	2.73	147.97	H-Bond (Protein Donor)	false
O18	NE1	TRP- 111	3.18	162.37	H-Bond (Protein Donor)	false
C20	CE2	PHE- 122	3.83	0	Hydrophobic	false
C4	CB	SER- 214	4.22	0	Hydrophobic	false
C4	CB	ARG- 217	3.69	0	Hydrophobic	false
C4	CG2	VAL- 297	4.28	0	Hydrophobic	false
C1	SG	CYS- 298	3.54	0	Hydrophobic	false
C1	SG	CYS- 298	3.54	0	Hydrophobic	false
C4	CB	CYS- 298	4.15	0	Hydrophobic	false
C1	SG	CYS- 298	3.54	0	Hydrophobic	false