scPDB - 4ew3 entry

Protein Data Bank Entry:

PDB ID : 4ew3

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2012-04-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.680	6.680	6.680	0.000	6.680	1

List of CHEMBLId :

CHEMBL453090

Binding Site :

Uniprot Annotation

Name:	Trifunctional purine biosynthetic protein adenosine-3
ID:	PUR2_HUMAN
AC:	P22102
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.1.2.2

Chains:

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

Ligand binding site composition:

B-Factor:	29.384
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.883	543.375

% Hydrophobic	% Polar
44.10	55.90
According to VolSite

Ligand :

HET Code:	DXZ
Formula:	C21H25N5O6S
Molecular weight:	475.518 g/mol
DrugBank ID:	-
Buried Surface Area:	49.1 %
Polar Surface area:	228.16 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
1.27021	67.7777	94.6942

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
OXT	NH1	ARG- 64	2.92	146.72	H-Bond (Protein Donor)	false
O	NH2	ARG- 64	3.04	146.67	H-Bond (Protein Donor)	false
OXT	CZ	ARG- 64	3.76	0	Ionic (Protein Cationic)	false
O	CZ	ARG- 64	3.81	0	Ionic (Protein Cationic)	false
CAP	CD1	LEU- 85	3.72	0	Hydrophobic	false
N	O	MET- 89	3.08	158.96	H-Bond (Ligand Donor)	false
CAM	CE	MET- 89	3.67	0	Hydrophobic	false
CAA	SD	MET- 89	3.94	0	Hydrophobic	false
OXT	CZ	ARG- 90	3.97	0	Ionic (Protein Cationic)	false
NAC	O	ARG- 90	2.82	147.84	H-Bond (Ligand Donor)	false
OXT	N	ILE- 91	2.89	169.46	H-Bond (Protein Donor)	false
CBB	CD1	ILE- 91	3.58	0	Hydrophobic	false
NAB	O	LEU- 92	2.85	157.37	H-Bond (Ligand Donor)	false
NAS	N	LEU- 92	2.88	175.26	H-Bond (Protein Donor)	false
NAU	O	ALA- 140	2.9	144.05	H-Bond (Ligand Donor)	false
NAB	O	GLU- 141	3.06	134.89	H-Bond (Ligand Donor)	false
CBG	CG1	VAL- 143	4.27	0	Hydrophobic	false
CAN	CG2	VAL- 143	3.96	0	Hydrophobic	false
CAL	CG2	VAL- 143	3.97	0	Hydrophobic	false
OAG	O	HOH- 509	2.74	179.98	H-Bond (Protein Donor)	false