scPDB - 2w0h entry

Protein Data Bank Entry:

PDB ID : 2w0h

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2008-08-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Trypanothione reductase
ID:	A4HSF7_LEIIN
AC:	A4HSF7
Organism:	Leishmania infantum
Reign:	Eukaryota
TaxID:	5671
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	95 %
B	5 %

Ligand binding site composition:

B-Factor:	65.540
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.830	475.875

% Hydrophobic	% Polar
51.77	48.23
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	60.24 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
-2.05477	19.2934	-8.45694

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
C3N	CD2	TYR- 198	3.4	0	Hydrophobic	false
C2D	CD1	TYR- 198	3.56	0	Hydrophobic	false
C5N	CB	TYR- 198	3.43	0	Hydrophobic	false
O2N	N	ILE- 199	3.08	132.26	H-Bond (Protein Donor)	false
C5N	CG1	ILE- 199	3.57	0	Hydrophobic	false
N7N	OE2	GLU- 202	2.97	141.71	H-Bond (Ligand Donor)	false
O1X	OH	TYR- 221	3.46	133.71	H-Bond (Protein Donor)	false
O2X	OH	TYR- 221	2.73	135.65	H-Bond (Protein Donor)	false
C2B	CE1	TYR- 221	3.54	0	Hydrophobic	false
O1X	CZ	ARG- 222	3.6	0	Ionic (Protein Cationic)	false
O1X	NE	ARG- 222	3.3	143.58	H-Bond (Protein Donor)	false
O1X	NH2	ARG- 222	3.02	155.99	H-Bond (Protein Donor)	false
O3X	NH2	ARG- 222	3.37	131.27	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 222	3.98	148.8	Pi/Cation	false
O3X	CZ	ARG- 228	3.75	0	Ionic (Protein Cationic)	false
O3X	NH1	ARG- 228	2.72	153.02	H-Bond (Protein Donor)	false
N1A	ND2	ASN- 254	3.32	150.61	H-Bond (Protein Donor)	false
C5D	CG	ARG- 287	3.76	0	Hydrophobic	false
O2D	O	MET- 333	3.12	155.03	H-Bond (Ligand Donor)	false
N7N	O	ALA- 365	2.89	124.18	H-Bond (Ligand Donor)	false