scPDB - 3rox entry

Protein Data Bank Entry:

PDB ID : 3rox

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2011-04-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NAD(P)H-hydrate epimerase
ID:	NNRE_MOUSE
AC:	Q8K4Z3
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	5.1.99.6

Chains:

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

Ligand binding site composition:

B-Factor:	77.062
Number of residues:	22
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.112	286.875

% Hydrophobic	% Polar
54.12	45.88
According to VolSite

Ligand :

HET Code:	TEP
Formula:	C7H8N4O2
Molecular weight:	180.164 g/mol
DrugBank ID:	DB00277
Buried Surface Area:	67.51 %
Polar Surface area:	69.3 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	0

Mass center Coordinates

X	Y	Z
12.0922	25.7713	29.2112

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
C1	CB	ALA- 35	4	0	Hydrophobic	false
C1	CG1	VAL- 38	3.54	0	Hydrophobic	false
C1	CB	ASP- 39	4.39	0	Hydrophobic	false
C3	CB	ASP- 39	4.4	0	Hydrophobic	false
C3	CD1	LEU- 42	4.14	0	Hydrophobic	false
C3	CZ	PHE- 43	4.09	0	Hydrophobic	false
C3	CD1	LEU- 53	4.28	0	Hydrophobic	false
N7	OD2	ASP- 188	2.94	161.06	H-Bond (Ligand Donor)	false
C1	CB	THR- 212	3.82	0	Hydrophobic	false