scPDB - 3zxi entry

Protein Data Bank Entry:

PDB ID : 3zxi

Resolution :2.750 Å

Experimental Method : X-ray

Deposition Date : 2011-08-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tyrosine--tRNA ligase, mitochondrial
ID:	SYYM_HUMAN
AC:	Q9Y2Z4
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	6.1.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	77.656
Number of residues:	44
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.302	678.375

% Hydrophobic	% Polar
31.34	68.66
According to VolSite

Ligand :

HET Code:	TYA
Formula:	C19H25N6O8P
Molecular weight:	496.411 g/mol
DrugBank ID:	-
Buried Surface Area:	72.28 %
Polar Surface area:	235.57 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	5
Rings:	4
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-0.238853	3.59729	23.8222

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
C5'	CD2	PHE- 80	4.14	0	Hydrophobic	false
O2P	N	ASP- 81	2.93	142.59	H-Bond (Protein Donor)	false
C	CB	ASP- 81	4.3	0	Hydrophobic	false
CB	CB	ASP- 81	4.19	0	Hydrophobic	false
C4'	CB	ALA- 94	4.41	0	Hydrophobic	false
C1'	CB	ALA- 94	4.36	0	Hydrophobic	false
CZ	CD2	LEU- 111	4.18	0	Hydrophobic	false
NH2	OD2	ASP- 121	3.02	164.7	H-Bond (Ligand Donor)	false
NH2	OD2	ASP- 121	3.02	0	Ionic (Ligand Cationic)	false
C	CB	ASP- 121	4.19	0	Hydrophobic	false
CE2	CG	GLN- 225	3.78	0	Hydrophobic	false
OH	OD2	ASP- 228	2.59	159.18	H-Bond (Ligand Donor)	false
O3'	N	GLY- 244	3.02	157.5	H-Bond (Protein Donor)	false
O2'	N	GLY- 244	3	122.71	H-Bond (Protein Donor)	false
O2'	OD1	ASP- 246	2.59	129.64	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 246	3.2	148.82	H-Bond (Ligand Donor)	false
C3'	CG	GLN- 247	4.03	0	Hydrophobic	false
N6	O	ILE- 274	3.31	149.88	H-Bond (Ligand Donor)	false
N1	N	ILE- 274	3.21	160.37	H-Bond (Protein Donor)	false