scPDB - 4a31 entry

Protein Data Bank Entry:

PDB ID : 4a31

Resolution :2.090 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:	14.883
Number of residues:	38
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.494	1947.375

% Hydrophobic	% Polar
45.41	54.59
According to VolSite

Ligand :

HET Code:	2CB
Formula:	C18H30N7O2S
Molecular weight:	408.541 g/mol
DrugBank ID:	-
Buried Surface Area:	62.68 %
Polar Surface area:	104.97 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
2.69043	3.139	12.8394

Binding mode :

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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
CAB	CG1	VAL- 81	4.44	0	Hydrophobic	false
CAD	CG1	VAL- 81	4.32	0	Hydrophobic	false
CAB	CB	ASP- 83	4.05	0	Hydrophobic	false
CAD	CB	PHE- 88	4.32	0	Hydrophobic	false
CAA	CG	PHE- 88	4.2	0	Hydrophobic	false
CAD	CD1	PHE- 90	3.49	0	Hydrophobic	false
CAJ	CE2	TYR- 217	3.56	0	Hydrophobic	false
CAA	CE2	PHE- 232	3.99	0	Hydrophobic	false
NAQ	OG	SER- 330	2.68	164.05	H-Bond (Protein Donor)	false
CAA	CB	SER- 330	4.2	0	Hydrophobic	false
CAA	CD1	LEU- 341	3.77	0	Hydrophobic	false
OAF	ND2	ASN- 376	2.8	126.48	H-Bond (Protein Donor)	false
CAJ	CD1	LEU- 399	4.29	0	Hydrophobic	false
NAY	O	LEU- 421	3.93	0	Ionic (Ligand Cationic)	false
NAR	O	HOH- 2292	2.81	153.01	H-Bond (Ligand Donor)	false