scPDB - 3tr0 entry

Protein Data Bank Entry:

PDB ID : 3tr0

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2011-09-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Guanylate kinase
ID:	KGUA_COXBU
AC:	Q83EL7
Organism:	Coxiella burnetii
Reign:	Bacteria
TaxID:	227377
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	29.950
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.352	1076.625

% Hydrophobic	% Polar
30.41	69.59
According to VolSite

Ligand :

HET Code:	5GP
Formula:	C10H12N5O8P
Molecular weight:	361.205 g/mol
DrugBank ID:	-
Buried Surface Area:	66.44 %
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
-12.987	22.7758	-13.6362

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
O3'	NZ	LYS- 17	3.28	121.84	H-Bond (Protein Donor)	false
O6	OG	SER- 36	2.6	157.88	H-Bond (Protein Donor)	false
O1P	NH2	ARG- 40	2.86	163.33	H-Bond (Protein Donor)	false
O2P	NE	ARG- 40	3.1	166.55	H-Bond (Protein Donor)	false
O1P	CZ	ARG- 40	3.85	0	Ionic (Protein Cationic)	false
O2P	CZ	ARG- 40	3.86	0	Ionic (Protein Cationic)	false
O1P	OH	TYR- 52	2.76	146.68	H-Bond (Protein Donor)	false
N1	OE1	GLU- 71	2.73	150.49	H-Bond (Ligand Donor)	false
N1	OE2	GLU- 71	3.19	122.17	H-Bond (Ligand Donor)	false
N2	OE1	GLU- 71	3.44	123.89	H-Bond (Ligand Donor)	false
C4'	CD1	ILE- 75	4.14	0	Hydrophobic	false
C1'	CD1	ILE- 75	3.35	0	Hydrophobic	false
O2P	OH	TYR- 80	2.59	141.93	H-Bond (Protein Donor)	false
C5'	CZ	TYR- 80	3.75	0	Hydrophobic	false
C4'	CE1	TYR- 80	4.46	0	Hydrophobic	false
C1'	CD1	TYR- 80	4.49	0	Hydrophobic	false
N2	OD1	ASP- 102	2.96	168.31	H-Bond (Ligand Donor)	false
N3	N	ASP- 102	3.21	156.01	H-Bond (Protein Donor)	false
C1'	CB	ASP- 102	4.07	0	Hydrophobic	false