scPDB - 4a2z entry

Protein Data Bank Entry:

PDB ID : 4a2z

Resolution :2.310 Å

Experimental Method : X-ray

Deposition Date : 2011-09-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glycylpeptide N-tetradecanoyltransferase
ID:	Q4Q5S8_LEIMA
AC:	Q4Q5S8
Organism:	Leishmania major
Reign:	Eukaryota
TaxID:	5664
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	17.783
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
1.169	1414.125

% Hydrophobic	% Polar
45.11	54.89
According to VolSite

Ligand :

HET Code:	VIQ
Formula:	C16H23N3O3S
Molecular weight:	337.437 g/mol
DrugBank ID:	-
Buried Surface Area:	63.82 %
Polar Surface area:	81.59 Å2

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

Mass center Coordinates

X	Y	Z
3.32291	4.75743	13.3067

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
C6	CG1	VAL- 81	4.35	0	Hydrophobic	false
C3	CG1	VAL- 81	4.38	0	Hydrophobic	false
C6	CB	ASP- 83	3.74	0	Hydrophobic	false
C3	CB	PHE- 88	4.35	0	Hydrophobic	false
C5	CB	PHE- 88	4.38	0	Hydrophobic	false
C3	CD1	PHE- 90	3.65	0	Hydrophobic	false
C14	CZ	PHE- 90	3.66	0	Hydrophobic	false
C10	CE2	TYR- 217	4.37	0	Hydrophobic	false
C15	CZ	TYR- 217	4.19	0	Hydrophobic	false
C14	CE1	TYR- 217	3.96	0	Hydrophobic	false
DuAr	DuAr	TYR- 217	3.97	0	Aromatic Face/Face	false
O3	NE2	HIS- 219	3.29	131.81	H-Bond (Protein Donor)	false
C5	CE1	PHE- 232	3.64	0	Hydrophobic	false
N3	OG	SER- 330	2.84	163.84	H-Bond (Protein Donor)	false
C5	CB	SER- 330	4.28	0	Hydrophobic	false
C5	CD1	LEU- 341	3.69	0	Hydrophobic	false
C14	CE2	TYR- 345	4.05	0	Hydrophobic	false
C15	CD1	LEU- 399	4.01	0	Hydrophobic	false