scPDB - 4xul entry

Protein Data Bank Entry:

PDB ID : 4xul

Resolution :2.260 Å

Experimental Method : X-ray

Deposition Date : 2015-01-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein mg662
ID:	G5CQN7_9VIRU
AC:	G5CQN7
Organism:	Megavirus chiliensis
Reign:	Viruses
TaxID:	1094892
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	54.440
Number of residues:	42
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	2
Water Molecules:	6
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.272	691.875

% Hydrophobic	% Polar
35.12	64.88
According to VolSite

Ligand :

HET Code:	GTP
Formula:	C10H12N5O14P3
Molecular weight:	519.149 g/mol
DrugBank ID:	DB04137
Buried Surface Area:	49.27 %
Polar Surface area:	335.56 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
19.7715	50.1409	69.6525

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
O1B	N	SER- 51	3.12	155.07	H-Bond (Protein Donor)	false
O1A	OG	SER- 51	3.37	134.86	H-Bond (Protein Donor)	false
O2A	OG	SER- 51	2.99	146.92	H-Bond (Protein Donor)	false
O1A	OG1	THR- 60	2.77	153.58	H-Bond (Protein Donor)	false
N7	NE2	GLN- 229	3.3	161.83	H-Bond (Protein Donor)	false
N1	OE1	GLU- 238	2.85	141.39	H-Bond (Ligand Donor)	false
N2	OE2	GLU- 238	3.47	148.09	H-Bond (Ligand Donor)	false
C1'	CE1	TYR- 241	3.67	0	Hydrophobic	false
DuAr	DuAr	TYR- 241	3.63	0	Aromatic Face/Face	false
O2A	NZ	LYS- 272	2.99	170.13	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 272	2.99	0	Ionic (Protein Cationic)	false
C4'	CG2	VAL- 276	3.74	0	Hydrophobic	false
N2	OH	TYR- 344	3.21	165.54	H-Bond (Ligand Donor)	false
O1G	MG	MG- 401	2.52	0	Metal Acceptor	false
O1G	MG	MG- 402	2.08	0	Metal Acceptor	false
O1B	MG	MG- 402	2.06	0	Metal Acceptor	false
O1A	MG	MG- 402	2.24	0	Metal Acceptor	false
O2A	O	HOH- 603	3.05	142.63	H-Bond (Protein Donor)	false