scPDB - 1jzq entry

Protein Data Bank Entry:

PDB ID : 1jzq

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2001-09-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Isoleucine--tRNA ligase
ID:	SYI_THET8
AC:	P56690
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	6.1.1.5

Chains:

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

Ligand binding site composition:

B-Factor:	46.794
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.388	644.625

% Hydrophobic	% Polar
36.13	63.87
According to VolSite

Ligand :

HET Code:	ILA
Formula:	C16H27N8O6S
Molecular weight:	459.501 g/mol
DrugBank ID:	DB01755
Buried Surface Area:	55.99 %
Polar Surface area:	230.59 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-27.9238	6.73161	-28.9223

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	NE2	HIS- 54	3.4	168.19	H-Bond (Protein Donor)	false
O1A	NE2	HIS- 57	2.8	168.65	H-Bond (Protein Donor)	false
N	OD2	ASP- 85	3.62	0	Ionic (Ligand Cationic)	false
CG2	CB	SER- 521	4.11	0	Hydrophobic	false
CD	CG	GLU- 550	3.49	0	Hydrophobic	false
C3'	CB	GLU- 550	4.38	0	Hydrophobic	false
O3'	OE1	GLU- 550	2.78	164.92	H-Bond (Ligand Donor)	false
O3'	N	GLY- 551	2.65	152.79	H-Bond (Protein Donor)	false
O2'	OD2	ASP- 553	2.59	142.53	H-Bond (Ligand Donor)	false
CD	CG	GLN- 554	4.44	0	Hydrophobic	false
C3'	CG	GLN- 554	4.08	0	Hydrophobic	false
CD	CE3	TRP- 558	3.79	0	Hydrophobic	false
CG2	CB	TRP- 558	3.64	0	Hydrophobic	false
N1	N	ILE- 584	3.35	165.91	H-Bond (Protein Donor)	false