scPDB - 4rrd entry

Protein Data Bank Entry:

PDB ID : 4rrd

Resolution :1.860 Å

Experimental Method : X-ray

Deposition Date : 2014-11-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Probable threonine--tRNA ligase 2
ID:	SYT2_AERPE
AC:	Q9YFY3
Organism:	Aeropyrum pernix
Reign:	Archaea
TaxID:	272557
EC Number:	6.1.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	24.962
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.001	371.250

% Hydrophobic	% Polar
58.18	41.82
According to VolSite

Ligand :

HET Code:	A3T
Formula:	C14H22N7O5
Molecular weight:	368.368 g/mol
DrugBank ID:	-
Buried Surface Area:	71.96 %
Polar Surface area:	196.27 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
2.24165	-15.2921	2.72246

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
C5'	CB	ALA- 19	3.72	0	Hydrophobic	false
N1	N	VAL- 42	3.03	164.72	H-Bond (Protein Donor)	false
N6	O	VAL- 42	2.96	175.01	H-Bond (Ligand Donor)	false
N	O	PRO- 74	3.34	142.44	H-Bond (Ligand Donor)	false
C2'	CB	PRO- 74	4.07	0	Hydrophobic	false
O	N	ALA- 76	2.86	146.86	H-Bond (Protein Donor)	false
N6	O	ALA- 83	3.2	140.64	H-Bond (Ligand Donor)	false
C1'	CZ	PHE- 112	3.58	0	Hydrophobic	false
O2'	N	GLY- 113	2.94	173.53	H-Bond (Protein Donor)	false
N8	O	TRP- 114	3.34	162.77	H-Bond (Ligand Donor)	false
CG2	CD1	TYR- 115	3.74	0	Hydrophobic	false
OG	N	LYS- 116	3.11	159.66	H-Bond (Protein Donor)	false
N	O	HOH- 611	2.92	162.27	H-Bond (Ligand Donor)	false