scPDB - 4up3 entry

Protein Data Bank Entry:

PDB ID : 4up3

Resolution :1.440 Å

Experimental Method : X-ray

Deposition Date : 2014-06-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Thioredoxin reductase
ID:	C4LW95_ENTHI
AC:	C4LW95
Organism:	Entamoeba histolytica
Reign:	Eukaryota
TaxID:	5759
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	97 %
B	3 %

Ligand binding site composition:

B-Factor:	22.334
Number of residues:	73
Including
Standard Amino Acids:	65
Non Standard Amino Acids:	1
Water Molecules:	7
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.585	1873.125

% Hydrophobic	% Polar
35.86	64.14
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	76.68 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
-8.0456	9.78028	12.4903

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
O4B	N	SER- 12	3.08	139.44	H-Bond (Protein Donor)	false
C4'	CG	PRO- 14	4.17	0	Hydrophobic	false
O2P	N	ALA- 15	2.91	157.76	H-Bond (Protein Donor)	false
O2	OH	TYR- 22	3.4	122.3	H-Bond (Protein Donor)	false
C2B	CB	ALA- 38	4.17	0	Hydrophobic	false
C3B	CB	VAL- 41	4.44	0	Hydrophobic	false
O1A	N	GLN- 46	2.96	149.44	H-Bond (Protein Donor)	false
O2A	NE2	GLN- 46	2.76	160.9	H-Bond (Protein Donor)	false
C3'	CB	GLN- 46	4.46	0	Hydrophobic	false
C8M	CB	GLN- 46	3.93	0	Hydrophobic	false
C9A	CD2	LEU- 47	4.39	0	Hydrophobic	false
C2'	CD2	LEU- 47	4.06	0	Hydrophobic	false
C6	CB	THR- 50	3.6	0	Hydrophobic	false
N3	OD1	ASN- 55	2.76	177.43	H-Bond (Ligand Donor)	false
N6A	O	ILE- 88	2.96	153.88	H-Bond (Ligand Donor)	false
N1A	N	ILE- 88	3.01	164.9	H-Bond (Protein Donor)	false
O2A	N	ALA- 119	3.18	155.06	H-Bond (Protein Donor)	false
O3'	OD2	ASP- 284	2.86	152.45	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 284	3.15	136.52	H-Bond (Ligand Donor)	false
C5'	CB	ASP- 284	4.1	0	Hydrophobic	false
O1P	N	ASP- 284	2.73	164.39	H-Bond (Protein Donor)	false
N1	N	ALA- 293	3.43	145.84	H-Bond (Protein Donor)	false
O2	N	ALA- 293	2.78	157.31	H-Bond (Protein Donor)	false
C5'	CB	ALA- 296	3.98	0	Hydrophobic	false
O2P	O	HOH- 2015	2.63	154.41	H-Bond (Protein Donor)	false
O2B	O	HOH- 2038	2.97	165.31	H-Bond (Ligand Donor)	false
O1A	O	HOH- 2064	2.87	162.84	H-Bond (Protein Donor)	false
O2	O	HOH- 2079	2.72	158.75	H-Bond (Protein Donor)	false
O1P	O	HOH- 2193	2.78	179.96	H-Bond (Protein Donor)	false