scPDB - 4ohf entry

Protein Data Bank Entry:

PDB ID : 4ohf

Resolution :2.530 Å

Experimental Method : X-ray

Deposition Date : 2014-01-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytosolic IMP-GMP specific 5'-nucleotidase
ID:	Q5ZZB6_LEGPH
AC:	Q5ZZB6
Organism:	Legionella pneumophila subsp. pneumophila
Reign:	Bacteria
TaxID:	272624
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
C	57 %
D	43 %

Ligand binding site composition:

B-Factor:	57.057
Number of residues:	23
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.961	1228.500

% Hydrophobic	% Polar
33.24	66.76
According to VolSite

Ligand :

HET Code:	5GP
Formula:	C10H12N5O8P
Molecular weight:	361.205 g/mol
DrugBank ID:	-
Buried Surface Area:	45.63 %
Polar Surface area:	217.22 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
2.21025	46.9867	16.18

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
N7	NH1	ARG- 86	2.94	132.42	H-Bond (Protein Donor)	false
O6	NH1	ARG- 86	2.6	158.71	H-Bond (Protein Donor)	false
N2	O	ARG- 86	3.27	142.12	H-Bond (Ligand Donor)	false
C3'	CZ	TYR- 421	4.45	0	Hydrophobic	false
C2'	CE1	TYR- 421	3.71	0	Hydrophobic	false
C1'	CZ	TYR- 421	4.37	0	Hydrophobic	false
DuAr	DuAr	TYR- 421	3.95	0	Aromatic Face/Face	false