scPDB - 4br0 entry

Protein Data Bank Entry:

PDB ID : 4br0

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2013-06-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ectonucleoside triphosphate diphosphohydrolase 2
ID:	ENTP2_RAT
AC:	O35795
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	23.977
Number of residues:	39
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	1
Water Molecules:	5
Cofactors:
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
0.170	610.875

% Hydrophobic	% Polar
40.88	59.12
According to VolSite

Ligand :

HET Code:	AU1
Formula:	C10H13N6O9P2
Molecular weight:	423.193 g/mol
DrugBank ID:	-
Buried Surface Area:	69.83 %
Polar Surface area:	263.51 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
26.8726	33.3905	25.6

Binding mode :

What is Poseview ?

2D View
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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
N3A	OG	SER- 48	2.83	147.2	H-Bond (Ligand Donor)	false
O3B	N	SER- 48	2.69	154.41	H-Bond (Protein Donor)	false
O2A	N	SER- 49	2.79	158.99	H-Bond (Protein Donor)	false
O2A	OG	SER- 49	2.69	160.88	H-Bond (Protein Donor)	false
C3'	CB	SER- 49	4.28	0	Hydrophobic	false
O3B	OG1	THR- 122	2.56	156.34	H-Bond (Protein Donor)	false
O3B	N	ALA- 123	3.37	129.51	H-Bond (Protein Donor)	false
O1B	N	ALA- 205	3.02	164.23	H-Bond (Protein Donor)	false
O1B	N	SER- 206	3.25	154.55	H-Bond (Protein Donor)	false
C1'	CD	ARG- 245	4.15	0	Hydrophobic	false
O3'	OD1	ASP- 246	3.29	130.48	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 246	3.22	174.87	H-Bond (Ligand Donor)	false
C4'	CB	ALA- 347	4.33	0	Hydrophobic	false
C1'	CB	ALA- 347	4.23	0	Hydrophobic	false
O2'	NH2	ARG- 394	3.31	157.82	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 394	3.73	154.04	Pi/Cation	false
N1	OH	TYR- 398	3.04	139.89	H-Bond (Protein Donor)	false
O1A	CA	CA- 1463	2.42	0	Metal Acceptor	false
O2B	CA	CA- 1463	2.23	0	Metal Acceptor	false
O2'	O	HOH- 2124	2.58	179.94	H-Bond (Protein Donor)	false